5,5-dimethylhept-1-en-4-ol

C9H18O — CID 12508212

IUPAC5,5-dimethylhept-1-en-4-ol
SMILESC=CCC(O)C(C)(C)CC
InChIInChI=1S/C9H18O/c1-5-7-8(10)9(3,4)6-2/h5,8,10H,1,6-7H2,2-4H3
InChIKeyXPGXZULLVHZCNH-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.36
Rot. Bonds4

About 5,5-dimethylhept-1-en-4-ol

5,5-dimethylhept-1-en-4-ol (PubChem CID 12508212) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 5,5-dimethylhept-1-en-4-ol.

Molecular Properties

Compound Name5,5-dimethylhept-1-en-4-ol
PubChem CID12508212
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name5,5-dimethylhept-1-en-4-ol
SMILESC=CCC(O)C(C)(C)CC
InChIInChI=1S/C9H18O/c1-5-7-8(10)9(3,4)6-2/h5,8,10H,1,6-7H2,2-4H3
InChIKeyXPGXZULLVHZCNH-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.36
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-Dimethylhex-5-en-1-ol
CID 10240821
6-Octen-3-ol, 4-ethenyl-4,7-dimethyl-
CID 174409
4-Ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 21630873
2,2-Dimethyl-5-hexen-3-ol
CID 140556
5-Methyl-1-hepten-4-ol
CID 145341
5,5-Dimethyl-3-cyclohexen-1-ol
CID 546038
3,6-Dimethyl-3-vinylhept-5-en-2-ol
CID 3020401
4-Methyl-6-hepten-3-ol
CID 547700
(3S,4R)-4-ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 162974269
(3R,4S)-4-ethenyl-2,5-dimethylhexa-1,5-dien-3-ol
CID 162974271
3,5-Dimethyl-1,6-heptadien-4-ol
CID 537207
(3R,4S,5R)-3,5-dimethylhept-1-en-4-ol
CID 12703995

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylhept-1-en-4-ol?
The IUPAC name of 5,5-dimethylhept-1-en-4-ol (CID 12508212) is 5,5-dimethylhept-1-en-4-ol.
What is the SMILES notation for 5,5-dimethylhept-1-en-4-ol?
The canonical SMILES for 5,5-dimethylhept-1-en-4-ol is C=CCC(O)C(C)(C)CC.
What is the InChIKey of 5,5-dimethylhept-1-en-4-ol?
The InChIKey is XPGXZULLVHZCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-7-8(10)9(3,4)6-2/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 5,5-dimethylhept-1-en-4-ol?
5,5-dimethylhept-1-en-4-ol has a molecular weight of 142.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylhept-1-en-4-ol is sourced from PubChem (CID 12508212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).