16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane

C36H70O4 — CID 158402455

IUPAC16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane
SMILESC.CCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CCCCC
InChIInChI=1S/C35H66O4.CH4/c1-8-10-12-13-14-16-26-39-33-30(5)29(4)32(36)27-31(33)21-20-28(3)19-17-23-35(7,38)25-18-24-34(6,37)22-15-11-9-2;/h27-29,32,36-38H,8-26H2,1-7H3;1H4
InChIKeyGYGRJSFAKNQSAW-UHFFFAOYSA-N
MW566.95 g/mol
LogP10.05
Rot. Bonds23

About 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane

16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane (PubChem CID 158402455) has the molecular formula C36H70O4 and a molecular weight of 566.95 g/mol. Its IUPAC name is 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane.

Molecular Properties

Compound Name16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane
PubChem CID158402455
Molecular FormulaC36H70O4
Molecular Weight566.95 g/mol
Exact Mass566.53
IUPAC Name16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane
SMILESC.CCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CCCCC
InChIInChI=1S/C35H66O4.CH4/c1-8-10-12-13-14-16-26-39-33-30(5)29(4)32(36)27-31(33)21-20-28(3)19-17-23-35(7,38)25-18-24-34(6,37)22-15-11-9-2;/h27-29,32,36-38H,8-26H2,1-7H3;1H4
InChIKeyGYGRJSFAKNQSAW-UHFFFAOYSA-N
XLogP10.05
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane with MolForge

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Related Compounds

3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 70895499
16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
CID 59271515
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
1-(3,7-dimethyloctyl)-4,5-dimethyl-6-octoxycyclohexa-1,3-diene;methane
CID 159115115
13-methylheptacosan-13-ol
CID 87343529
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
2-ethoxy-1,6-dimethyl-3-[(E)-3,7,11-trimethylhexadec-11-enyl]cyclohexa-1,3-diene
CID 59271493
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-3,7-dimethylnonan-3-ol
CID 59824245
2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
CID 59271585
4,7-dimethylpentadecane-4,7-diol
CID 89335583
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
CID 71146079

Frequently Asked Questions

What is the IUPAC name of 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane?
The IUPAC name of 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane (CID 158402455) is 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane.
What is the SMILES notation for 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane?
The canonical SMILES for 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane is C.CCCCCCCCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CCCCC.
What is the InChIKey of 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane?
The InChIKey is GYGRJSFAKNQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66O4.CH4/c1-8-10-12-13-14-16-26-39-33-30(5)29(4)32(36)27-31(33)21-20-28(3)19-17-23-35(7,38)25-18-24-34(6,37)22-15-11-9-2;/h27-29,32,36-38H,8-26H2,1-7H3;1H4.
What are the key properties of 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane?
16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane has a molecular weight of 566.95 g/mol, XLogP of 10.05, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane is sourced from PubChem (CID 158402455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).