3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol

C38H60O3 — CID 53481017

IUPAC3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol
SMILESCOC1=CC(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O
InChIInChI=1S/C38H60O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,36,38-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
InChIKeyVFOCBGJJNKIBIS-NSUIJKAQSA-N
MW564.90 g/mol
LogP10.56
Rot. Bonds18

About 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol

3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol (PubChem CID 53481017) has the molecular formula C38H60O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol.

Molecular Properties

Compound Name3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol
PubChem CID53481017
Molecular FormulaC38H60O3
Molecular Weight564.90 g/mol
Exact Mass564.45
IUPAC Name3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol
SMILESCOC1=CC(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O
InChIInChI=1S/C38H60O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,36,38-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+
InChIKeyVFOCBGJJNKIBIS-NSUIJKAQSA-N
XLogP10.56
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol with MolForge

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Related Compounds

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2-((2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-diol
CID 6504740
2-Ethoxy-4,5-dimethylcyclohexa-2,4-dien-1-ol
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(1R,4S)-2,3-dimethoxy-5-methyl-6-[(2E,6E,10Z,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]cyclohexa-2,5-diene-1,4-diol
CID 155295712
2-Hydroxymethyl-5-methoxy-2,5-cyclohexadiene-1,4-diol
CID 129661893
2,3-di-O-geranylgeranyl-sn-glycerol
CID 129689369
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CID 134880240
2-(3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-diol
CID 1154
3,7-Dimethyl-1-[3-(6-methylhept-5-en-2-ylidene)oxiran-2-yl]octa-2,6-dien-1-ol
CID 54382528
2-Methoxy-6-prop-2-enylcyclohexa-2,5-dien-1-ol
CID 57057451
CID 58455547
CID 58455547
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CID 58611883

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol?
The IUPAC name of 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol (CID 53481017) is 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol.
What is the SMILES notation for 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol?
The canonical SMILES for 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol is COC1=CC(O)C(C)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1O.
What is the InChIKey of 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol?
The InChIKey is VFOCBGJJNKIBIS-NSUIJKAQSA-N. The full InChI is InChI=1S/C38H60O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,36,38-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+.
What are the key properties of 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol?
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol has a molecular weight of 564.90 g/mol, XLogP of 10.56, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-diol is sourced from PubChem (CID 53481017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).