(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate

C29H49O6- — CID 163896423

IUPAC(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate
SMILESCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C29H50O6/c1-20(13-14-24-19-25(30)22(3)23(4)26(24)35-7)11-8-15-28(5,33)17-10-18-29(6,34)16-9-12-21(2)27(31)32/h12,19-20,22,25,30,33-34H,8-11,13-18H2,1-7H3,(H,31,32)/p-1/b21-12+
InChIKeyQGAKVIAIYZYLDC-CIAFOILYSA-M
MW493.71 g/mol
LogP4.58
Rot. Bonds16

About (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate

(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate (PubChem CID 163896423) has the molecular formula C29H49O6- and a molecular weight of 493.71 g/mol. Its IUPAC name is (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate.

Molecular Properties

Compound Name(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate
PubChem CID163896423
Molecular FormulaC29H49O6-
Molecular Weight493.71 g/mol
Exact Mass493.35
IUPAC Name(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate
SMILESCOC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-]
InChIInChI=1S/C29H50O6/c1-20(13-14-24-19-25(30)22(3)23(4)26(24)35-7)11-8-15-28(5,33)17-10-18-29(6,34)16-9-12-21(2)27(31)32/h12,19-20,22,25,30,33-34H,8-11,13-18H2,1-7H3,(H,31,32)/p-1/b21-12+
InChIKeyQGAKVIAIYZYLDC-CIAFOILYSA-M
XLogP4.58
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.71
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-(3-hydroxy-4,5-dimethyl-6-octoxycyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecane-6,10-diol;methane
CID 158402455
3-[(11E,14Z)-7-hydroxy-3,7,11-trimethylhexadeca-11,14-dienyl]-5,6-dimethyl-4-octoxycyclohexa-2,4-dien-1-ol
CID 70895499
(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
CID 59271430
(E)-6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59271542
(E)-6-hydroxy-16-(3-hydroxy-4,5,6-trimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadec-9-enoic acid
CID 129151583
(E)-17-(6-butoxy-3-hydroxy-4,5-dimethylcyclohexen-1-yl)-7-hydroxy-3,7,11,15-tetramethylheptadec-10-en-2-one
CID 122634722
4-hexoxy-3-[(E)-11-hydroxy-3,7,11-trimethylhexadec-7-enyl]-5,6-dimethylcyclohex-2-en-1-ol
CID 59271513
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-6-hydroxy-2,6,10,14-tetramethylhexadec-10-enoate
CID 59271489
16-(6-ethoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-6,10,14-trimethylhexadecan-6-ol
CID 59271515
6-hydroxy-16-(3-hydroxy-4,5-dimethylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadecanoic acid
CID 71146079
(E)-10-hydroxy-2,6,10,14-tetramethyl-16-(2,3,4-trimethylphenyl)hexadec-5-enoate
CID 143728384
3-[(E)-7-hydroxy-3,7,11-trimethylhexadec-11-enyl]-5,6-dimethyl-4-phosphanylcyclohex-2-en-1-ol
CID 129151585

Frequently Asked Questions

What is the IUPAC name of (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate?
The IUPAC name of (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate (CID 163896423) is (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate.
What is the SMILES notation for (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate?
The canonical SMILES for (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate is COC1=C(C)C(C)C(O)C=C1CCC(C)CCCC(C)(O)CCCC(C)(O)CC/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate?
The InChIKey is QGAKVIAIYZYLDC-CIAFOILYSA-M. The full InChI is InChI=1S/C29H50O6/c1-20(13-14-24-19-25(30)22(3)23(4)26(24)35-7)11-8-15-28(5,33)17-10-18-29(6,34)16-9-12-21(2)27(31)32/h12,19-20,22,25,30,33-34H,8-11,13-18H2,1-7H3,(H,31,32)/p-1/b21-12+.
What are the key properties of (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate?
(E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate has a molecular weight of 493.71 g/mol, XLogP of 4.58, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,10-dihydroxy-16-(3-hydroxy-6-methoxy-4,5-dimethylcyclohexa-1,5-dien-1-yl)-2,6,10,14-tetramethylhexadec-2-enoate is sourced from PubChem (CID 163896423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).