(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol

C31H53O2- — CID 59271326

IUPAC(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
SMILESC[CH-]CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H53O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h8,16-18,27,32H,9-15,19-24H2,1-7H3/q-1/b25-16+
InChIKeyRYQVJHFMYCSVCL-PCLIKHOPSA-N
MW457.76 g/mol
LogP9.05
Rot. Bonds14

About (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol

(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol (PubChem CID 59271326) has the molecular formula C31H53O2- and a molecular weight of 457.76 g/mol. Its IUPAC name is (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol.

Molecular Properties

Compound Name(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
PubChem CID59271326
Molecular FormulaC31H53O2-
Molecular Weight457.76 g/mol
Exact Mass457.41
IUPAC Name(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
SMILESC[CH-]CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H53O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h8,16-18,27,32H,9-15,19-24H2,1-7H3/q-1/b25-16+
InChIKeyRYQVJHFMYCSVCL-PCLIKHOPSA-N
XLogP9.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.76
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-2-methyl-2-(4,8,12-trimethyltridecyl)-6-chromanol
CID 129848399
6-tert-butyl-2,2,5-trimethyl-4,5-dihydro-3H-chromen-6-ol
CID 21879968
2,5,7,8-tetramethyl-2-(4-methylpent-3-enyl)-4,4a-dihydro-3H-chromen-5-ol
CID 23513105
(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
CID 24996187
(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol
CID 57028384
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
CID 59271268
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
CID 59271269
8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
CID 59271272
8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
CID 59271273
(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
CID 59271281
(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
CID 59271282
2-(4,8-Dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol
CID 59271293

Frequently Asked Questions

What is the IUPAC name of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The IUPAC name of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol (CID 59271326) is (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol.
What is the SMILES notation for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The canonical SMILES for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol is C[CH-]CCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1.
What is the InChIKey of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The InChIKey is RYQVJHFMYCSVCL-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H53O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h8,16-18,27,32H,9-15,19-24H2,1-7H3/q-1/b25-16+.
What are the key properties of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol has a molecular weight of 457.76 g/mol, XLogP of 9.05, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol is sourced from PubChem (CID 59271326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).