6-but-3-enyl-3,7-dimethyloctane-1,7-diol

C14H28O2 — CID 21315556

IUPAC6-but-3-enyl-3,7-dimethyloctane-1,7-diol
SMILESC=CCCC(CCC(C)CCO)C(C)(C)O
InChIInChI=1S/C14H28O2/c1-5-6-7-13(14(3,4)16)9-8-12(2)10-11-15/h5,12-13,15-16H,1,6-11H2,2-4H3
InChIKeyLYKFAWMCDJINDU-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.14
Rot. Bonds9

About 6-but-3-enyl-3,7-dimethyloctane-1,7-diol

6-but-3-enyl-3,7-dimethyloctane-1,7-diol (PubChem CID 21315556) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 6-but-3-enyl-3,7-dimethyloctane-1,7-diol.

Molecular Properties

Compound Name6-but-3-enyl-3,7-dimethyloctane-1,7-diol
PubChem CID21315556
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name6-but-3-enyl-3,7-dimethyloctane-1,7-diol
SMILESC=CCCC(CCC(C)CCO)C(C)(C)O
InChIInChI=1S/C14H28O2/c1-5-6-7-13(14(3,4)16)9-8-12(2)10-11-15/h5,12-13,15-16H,1,6-11H2,2-4H3
InChIKeyLYKFAWMCDJINDU-UHFFFAOYSA-N
XLogP3.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-but-3-enyl-3,7-dimethyloctane-1,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-3,7-dimethyloctane-1,7-diol?
The IUPAC name of 6-but-3-enyl-3,7-dimethyloctane-1,7-diol (CID 21315556) is 6-but-3-enyl-3,7-dimethyloctane-1,7-diol.
What is the SMILES notation for 6-but-3-enyl-3,7-dimethyloctane-1,7-diol?
The canonical SMILES for 6-but-3-enyl-3,7-dimethyloctane-1,7-diol is C=CCCC(CCC(C)CCO)C(C)(C)O.
What is the InChIKey of 6-but-3-enyl-3,7-dimethyloctane-1,7-diol?
The InChIKey is LYKFAWMCDJINDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-6-7-13(14(3,4)16)9-8-12(2)10-11-15/h5,12-13,15-16H,1,6-11H2,2-4H3.
What are the key properties of 6-but-3-enyl-3,7-dimethyloctane-1,7-diol?
6-but-3-enyl-3,7-dimethyloctane-1,7-diol has a molecular weight of 228.38 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-3,7-dimethyloctane-1,7-diol is sourced from PubChem (CID 21315556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).