3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol

C17H32O2 — CID 161485600

IUPAC3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol
SMILESC=CCCC(C)(C)C(C)=O.C=CCCC(C)(C)CO
InChIInChI=1S/C9H16O.C8H16O/c1-5-6-7-9(3,4)8(2)10;1-4-5-6-8(2,3)7-9/h5H,1,6-7H2,2-4H3;4,9H,1,5-7H2,2-3H3
InChIKeyWEXYCYOHWSWRGU-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.54
Rot. Bonds8

About 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol

3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol (PubChem CID 161485600) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol.

Molecular Properties

Compound Name3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol
PubChem CID161485600
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol
SMILESC=CCCC(C)(C)C(C)=O.C=CCCC(C)(C)CO
InChIInChI=1S/C9H16O.C8H16O/c1-5-6-7-9(3,4)8(2)10;1-4-5-6-8(2,3)7-9/h5H,1,6-7H2,2-4H3;4,9H,1,5-7H2,2-3H3
InChIKeyWEXYCYOHWSWRGU-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-hydroxy-3,3-dimethylhept-6-en-2-one
CID 25105092
(4R)-4-hydroxy-5,5-dimethyloct-7-en-2-one
CID 102338999
4-(Hydroxymethyl)hept-6-en-2-one
CID 130028387
(5S)-5-hydroxy-4,4-dimethyloct-7-en-3-one
CID 11159573
5-Ethyl-5-(hydroxymethyl)nona-1,8-diene-4,6-dione
CID 20074523
4-Hydroxy-3,3-dimethylhept-6-en-2-one
CID 86048378
3-(2-Hydroxyethyl)-3-methylhex-5-en-2-one
CID 89021506
4-[(Z)-7-hydroxyhept-2-enyl]-4-methyl-5-[(Z)-oct-5-enylidene]cyclopent-2-en-1-one
CID 130467708
5,5-Bis(hydroxymethyl)hept-1-en-3-one
CID 154383351
2,2-Dimethylhept-6-enal;2,2-dimethylhept-6-en-1-ol
CID 157207158
4,4-Dimethylnon-1-en-5-ol;4,4-dimethylnon-1-en-5-one
CID 157891152
3-Methylbutan-1-ol;2-methylpentane;4-methylpentan-2-one;4-methylpent-1-ene
CID 161971922

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol?
The IUPAC name of 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol (CID 161485600) is 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol.
What is the SMILES notation for 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol?
The canonical SMILES for 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol is C=CCCC(C)(C)C(C)=O.C=CCCC(C)(C)CO.
What is the InChIKey of 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol?
The InChIKey is WEXYCYOHWSWRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C8H16O/c1-5-6-7-9(3,4)8(2)10;1-4-5-6-8(2,3)7-9/h5H,1,6-7H2,2-4H3;4,9H,1,5-7H2,2-3H3.
What are the key properties of 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol?
3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol has a molecular weight of 268.44 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol is sourced from PubChem (CID 161485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).