2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

C30H40O6 — CID 70152466

IUPAC2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O.CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=CC1=O
InChIInChI=1S/2C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18;1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h6,8,10,18H,5,7H2,1-4H3;5,7-8,11,16H,4,6,9H2,1-3H3/t10-;/m1./s1
InChIKeyPECKTFLZXGAWHA-HNCPQSOCSA-N
MW496.64 g/mol
LogP5.64
Rot. Bonds9

About 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 70152466) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID70152466
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O.CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=CC1=O
InChIInChI=1S/2C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18;1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h6,8,10,18H,5,7H2,1-4H3;5,7-8,11,16H,4,6,9H2,1-3H3/t10-;/m1./s1
InChIKeyPECKTFLZXGAWHA-HNCPQSOCSA-N
XLogP5.64
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-Dimethyl-4-hexenyl)-3-hydroxymethyl-p-benzoquinone
CID 22709020
(10E,12E,16E)-3,7,15-trihydroxy-4,10,14,16-tetramethyloctadeca-3,10,12,16-tetraene-2,5-dione
CID 173499012
3-hydroxy-2-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 21671480

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 70152466) is 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCCC(C)C1=C(CO)C(=O)C=CC1=O.CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=CC1=O.
What is the InChIKey of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PECKTFLZXGAWHA-HNCPQSOCSA-N. The full InChI is InChI=1S/2C15H20O3/c1-9(2)6-5-7-10(3)13-12(16)8-11(4)14(17)15(13)18;1-10(2)5-4-6-11(3)15-12(9-16)13(17)7-8-14(15)18/h6,8,10,18H,5,7H2,1-4H3;5,7-8,11,16H,4,6,9H2,1-3H3/t10-;/m1./s1.
What are the key properties of 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 496.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-(6-methylhept-5-en-2-yl)cyclohexa-2,5-diene-1,4-dione;3-hydroxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70152466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).