3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione

C40H54O6 — CID 176845249

IUPAC3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(/C)CC=C(C)C)=C2O)C(O)=C(C/C=C(/C)CC=C(C)C)C(=O)C1=O
InChIInChI=1S/C40H54O6/c1-9-11-13-15-29-33(35(41)31(39(45)37(29)43)23-21-27(7)19-17-25(3)4)34-30(16-14-12-10-2)38(44)40(46)32(36(34)42)24-22-28(8)20-18-26(5)6/h17-18,21-22,41-42H,9-16,19-20,23-24H2,1-8H3/b27-21-,28-22-
InChIKeyMQBVTCXTTLWCLW-ZDSKVHJSSA-N
MW630.87 g/mol
LogP10.05
Rot. Bonds17

About 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione

3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (PubChem CID 176845249) has the molecular formula C40H54O6 and a molecular weight of 630.87 g/mol. Its IUPAC name is 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
PubChem CID176845249
Molecular FormulaC40H54O6
Molecular Weight630.87 g/mol
Exact Mass630.39
IUPAC Name3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(/C)CC=C(C)C)=C2O)C(O)=C(C/C=C(/C)CC=C(C)C)C(=O)C1=O
InChIInChI=1S/C40H54O6/c1-9-11-13-15-29-33(35(41)31(39(45)37(29)43)23-21-27(7)19-17-25(3)4)34-30(16-14-12-10-2)38(44)40(46)32(36(34)42)24-22-28(8)20-18-26(5)6/h17-18,21-22,41-42H,9-16,19-20,23-24H2,1-8H3/b27-21-,28-22-
InChIKeyMQBVTCXTTLWCLW-ZDSKVHJSSA-N
XLogP10.05
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione with MolForge

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Related Compounds

3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 140815926
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338861
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
CID 159276893
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
CID 74932526
2,3,5-trimethyl-6-(3-methylnon-2-enyl)cyclohexa-2,5-diene-1,4-dione
CID 66935943
2-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-(2-methyloctan-2-yl)benzene-1,3-diol
CID 177190635
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067637
bis(4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione);zinc
CID 10721329
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione (CID 176845249) is 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is CCCCCC1=C(C2=C(CCCCC)C(=O)C(=O)C(C/C=C(/C)CC=C(C)C)=C2O)C(O)=C(C/C=C(/C)CC=C(C)C)C(=O)C1=O.
What is the InChIKey of 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is MQBVTCXTTLWCLW-ZDSKVHJSSA-N. The full InChI is InChI=1S/C40H54O6/c1-9-11-13-15-29-33(35(41)31(39(45)37(29)43)23-21-27(7)19-17-25(3)4)34-30(16-14-12-10-2)38(44)40(46)32(36(34)42)24-22-28(8)20-18-26(5)6/h17-18,21-22,41-42H,9-16,19-20,23-24H2,1-8H3/b27-21-,28-22-.
What are the key properties of 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione?
3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 630.87 g/mol, XLogP of 10.05, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 176845249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).