4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene

C40H52O2 — CID 162664301

IUPAC4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C3
InChIInChI=1S/C40H52O2/c1-29(2)15-11-17-31(5)19-13-25-39(7)27-23-35-36-24-28-40(8,26-14-20-32(6)18-12-16-30(3)4)42-38(36)34-22-10-9-21-33(34)37(35)41-39/h9-10,15-16,19-24,27-28H,11-14,17-18,25-26H2,1-8H3/b31-19+,32-20+
InChIKeySZRIUQOLPCIHRA-GKTLAHRSSA-N
MW564.85 g/mol
LogP12.11
Rot. Bonds12

About 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene

4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene (PubChem CID 162664301) has the molecular formula C40H52O2 and a molecular weight of 564.85 g/mol. Its IUPAC name is 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene.

Molecular Properties

Compound Name4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
PubChem CID162664301
Molecular FormulaC40H52O2
Molecular Weight564.85 g/mol
Exact Mass564.40
IUPAC Name4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
SMILESCC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C3
InChIInChI=1S/C40H52O2/c1-29(2)15-11-17-31(5)19-13-25-39(7)27-23-35-36-24-28-40(8,26-14-20-32(6)18-12-16-30(3)4)42-38(36)34-22-10-9-21-33(34)37(35)41-39/h9-10,15-16,19-24,27-28H,11-14,17-18,25-26H2,1-8H3/b31-19+,32-20+
InChIKeySZRIUQOLPCIHRA-GKTLAHRSSA-N
XLogP12.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.85
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene with MolForge

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Related Compounds

(3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-6,11-dihydroxy-3-methylpyrano[2,3-c]xanthen-7-one
CID 163049542
2-(4,8-dimethylnona-3,7-dienyl)-6-hydroxy-2,5-dimethyl-5H-pyrano[3,2-c]quinoline
CID 163150511
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
2-methyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrobenzo[h]chromen-6-ol
CID 54322296
3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxido-5,6-dihydropyrano[2,3-c]quinolin-6-ium
CID 163126117
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021396
(2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
CID 11696381
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
ethyl (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylate
CID 101265973
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(methoxymethoxy)-8-[2-[4-(methoxymethoxy)phenyl]ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021302
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxole
CID 141403807
2,8-dimethyl-2-(4-methylpent-3-enyl)-6-(4-methylphenyl)chromen-5-amine
CID 135271324

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The IUPAC name of 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene (CID 162664301) is 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene.
What is the SMILES notation for 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The canonical SMILES for 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene is CC(C)=CCC/C(C)=C/CCC1(C)C=Cc2c3c(c4ccccc4c2O1)OC(C)(CC/C=C(\C)CCC=C(C)C)C=C3.
What is the InChIKey of 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
The InChIKey is SZRIUQOLPCIHRA-GKTLAHRSSA-N. The full InChI is InChI=1S/C40H52O2/c1-29(2)15-11-17-31(5)19-13-25-39(7)27-23-35-36-24-28-40(8,26-14-20-32(6)18-12-16-30(3)4)42-38(36)34-22-10-9-21-33(34)37(35)41-39/h9-10,15-16,19-24,27-28H,11-14,17-18,25-26H2,1-8H3/b31-19+,32-20+.
What are the key properties of 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene?
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene has a molecular weight of 564.85 g/mol, XLogP of 12.11, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene is sourced from PubChem (CID 162664301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).