2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol

C18H32O — CID 66992647

IUPAC2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C18H32O/c1-15(2,3)13-12-18(16(4,5)6,17(7,8)9)11-10-14(13)19/h10-11,19H,12H2,1-9H3
InChIKeySDNSCTVFEDLPNC-UHFFFAOYSA-N
MW264.45 g/mol
LogP5.88
Rot. Bonds

About 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol

2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol (PubChem CID 66992647) has the molecular formula C18H32O and a molecular weight of 264.45 g/mol. Its IUPAC name is 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol
PubChem CID66992647
Molecular FormulaC18H32O
Molecular Weight264.45 g/mol
Exact Mass264.25
IUPAC Name2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol
SMILESCC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(C)(C)C)C1
InChIInChI=1S/C18H32O/c1-15(2,3)13-12-18(16(4,5)6,17(7,8)9)11-10-14(13)19/h10-11,19H,12H2,1-9H3
InChIKeySDNSCTVFEDLPNC-UHFFFAOYSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Pentadien-3-ol, 3-methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CID 6436846
7,8-Dihydroretinol
CID 13730286
3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol
CID 100944
(2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-ol
CID 444871
15-Methyl retinol
CID 6443602
2,4-Di-t-butyl-4-methylphenol
CID 66643304
p-t-Butyl-p-cresol
CID 67743206
15-Dimethylretinol
CID 19693551
2,4-Ditert-butyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-ol
CID 70400563
(E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 11820382
4-Methyl-4-octylcyclohexa-1,5-dien-1-ol
CID 70603007
(2E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)nona-2,8-dien-1-ol
CID 139592030

Frequently Asked Questions

What is the IUPAC name of 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol (CID 66992647) is 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol is CC(C)(C)C1=C(O)C=CC(C(C)(C)C)(C(C)(C)C)C1.
What is the InChIKey of 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol?
The InChIKey is SDNSCTVFEDLPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O/c1-15(2,3)13-12-18(16(4,5)6,17(7,8)9)11-10-14(13)19/h10-11,19H,12H2,1-9H3.
What are the key properties of 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol?
2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol has a molecular weight of 264.45 g/mol, XLogP of 5.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-tritert-butylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 66992647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).