2,2-dimethylhept-6-en-3-ol

C9H18O — CID 12541916

IUPAC2,2-dimethylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyGHCCMAZVYZMBSC-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.36
Rot. Bonds3

About 2,2-dimethylhept-6-en-3-ol

2,2-dimethylhept-6-en-3-ol (PubChem CID 12541916) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2,2-dimethylhept-6-en-3-ol.

Molecular Properties

Compound Name2,2-dimethylhept-6-en-3-ol
PubChem CID12541916
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2,2-dimethylhept-6-en-3-ol
SMILESC=CCCC(O)C(C)(C)C
InChIInChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5,8,10H,1,6-7H2,2-4H3
InChIKeyGHCCMAZVYZMBSC-UHFFFAOYSA-N
XLogP2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhept-6-en-3-ol?
The IUPAC name of 2,2-dimethylhept-6-en-3-ol (CID 12541916) is 2,2-dimethylhept-6-en-3-ol.
What is the SMILES notation for 2,2-dimethylhept-6-en-3-ol?
The canonical SMILES for 2,2-dimethylhept-6-en-3-ol is C=CCCC(O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhept-6-en-3-ol?
The InChIKey is GHCCMAZVYZMBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-5-6-7-8(10)9(2,3)4/h5,8,10H,1,6-7H2,2-4H3.
What are the key properties of 2,2-dimethylhept-6-en-3-ol?
2,2-dimethylhept-6-en-3-ol has a molecular weight of 142.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhept-6-en-3-ol is sourced from PubChem (CID 12541916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).