(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol

C21H36O — CID 91416681

IUPAC(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol
SMILESCC1=CCCC(C)CC=C(C(C)(C)C)[C@@H](O)CC(C)=CCC1
InChIInChI=1S/C21H36O/c1-16-9-7-11-17(2)13-14-19(21(4,5)6)20(22)15-18(3)12-8-10-16/h9,12,14,17,20,22H,7-8,10-11,13,15H2,1-6H3/t17?,20-/m0/s1
InChIKeyJZBFORRIXBZRJM-OZBJMMHXSA-N
MW304.52 g/mol
LogP6.20
Rot. Bonds

About (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol

(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol (PubChem CID 91416681) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol.

Molecular Properties

Compound Name(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol
PubChem CID91416681
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol
SMILESCC1=CCCC(C)CC=C(C(C)(C)C)[C@@H](O)CC(C)=CCC1
InChIInChI=1S/C21H36O/c1-16-9-7-11-17(2)13-14-19(21(4,5)6)20(22)15-18(3)12-8-10-16/h9,12,14,17,20,22H,7-8,10-11,13,15H2,1-6H3/t17?,20-/m0/s1
InChIKeyJZBFORRIXBZRJM-OZBJMMHXSA-N
XLogP6.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 25209926
1,5-dimethylcyclohexene
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1,4-dimethyl(113C)cyclohexene
CID 11018826
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
2-[(3E,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
CID 101418223
2-[(1R,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-ol
CID 6443020
5-methylcyclooct-5-ene-1,2-diol
CID 68741308
(1R)-3-methylcyclohex-3-en-1-ol
CID 144556307
1-methyl-5-[2-(3-methylcyclohex-3-en-1-yl)propan-2-yl]cyclohexene
CID 59720725
(4Z)-4,8-dimethylcyclooct-4-ene-1,2-diol
CID 23092826
(1S,3E,7E,11E)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 14217911
1,4-dimethylcyclodecene
CID 173437289

Frequently Asked Questions

What is the IUPAC name of (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol?
The IUPAC name of (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol (CID 91416681) is (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol.
What is the SMILES notation for (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol?
The canonical SMILES for (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol is CC1=CCCC(C)CC=C(C(C)(C)C)[C@@H](O)CC(C)=CCC1.
What is the InChIKey of (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol?
The InChIKey is JZBFORRIXBZRJM-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H36O/c1-16-9-7-11-17(2)13-14-19(21(4,5)6)20(22)15-18(3)12-8-10-16/h9,12,14,17,20,22H,7-8,10-11,13,15H2,1-6H3/t17?,20-/m0/s1.
What are the key properties of (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol?
(1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol has a molecular weight of 304.52 g/mol, XLogP of 6.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-tert-butyl-5,9,13-trimethylcyclotetradeca-2,8,12-trien-1-ol is sourced from PubChem (CID 91416681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).