3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol

C17H28O — CID 68638389

IUPAC3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(C(C)(C)C=C)C1(C)CC=CC1(C)C
InChIInChI=1S/C17H28O/c1-8-11-17(18,14(3,4)9-2)16(7)13-10-12-15(16,5)6/h8-10,12,18H,1-2,11,13H2,3-7H3
InChIKeyIAAKTHNFVDCCGP-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.50
Rot. Bonds5

About 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol

3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol (PubChem CID 68638389) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol
PubChem CID68638389
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol
SMILESC=CCC(O)(C(C)(C)C=C)C1(C)CC=CC1(C)C
InChIInChI=1S/C17H28O/c1-8-11-17(18,14(3,4)9-2)16(7)13-10-12-15(16,5)6/h8-10,12,18H,1-2,11,13H2,3-7H3
InChIKeyIAAKTHNFVDCCGP-UHFFFAOYSA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.50
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

2,2-dimethyl-1-prop-2-enylcyclopent-3-en-1-ol
CID 101088244
(3S)-3-methylhexa-1,5-dien-3-ol
CID 11564468
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
[(3R)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;[(3S)-3-ethenyl-3,4,4-trimethylhept-6-enyl] acetate;2-[(1R)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate;2-[(1S)-1,5,5-trimethylcyclopent-2-en-1-yl]ethyl acetate
CID 160639690
1-(1,5,5-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 11171530
(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,8-tetrahydro-1H-naphthalen-2-ol
CID 10357832
2-(4-prop-2-enylphenyl)pent-4-en-2-ol
CID 139253933
1-amino-2-methylpent-4-en-2-ol;hydrochloride
CID 134542347
2-(hydroxymethyl)-2-methyl-3-prop-2-enylhex-5-ene-1,3-diol
CID 23007820
2-methyl-1-methylsulfanylpent-4-en-2-ol
CID 13218065
3-methylhexa-1,5-diene-3-thiol
CID 123943954
3-methylhexa-1,5-dien-3-olate
CID 101095680

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol?
The IUPAC name of 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol (CID 68638389) is 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol.
What is the SMILES notation for 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol?
The canonical SMILES for 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol is C=CCC(O)(C(C)(C)C=C)C1(C)CC=CC1(C)C.
What is the InChIKey of 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol?
The InChIKey is IAAKTHNFVDCCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-8-11-17(18,14(3,4)9-2)16(7)13-10-12-15(16,5)6/h8-10,12,18H,1-2,11,13H2,3-7H3.
What are the key properties of 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol?
3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol has a molecular weight of 248.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1,2,2-trimethylcyclopent-3-en-1-yl)hepta-1,6-dien-4-ol is sourced from PubChem (CID 68638389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).