1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol

C17H34O3 — CID 67354784

IUPAC1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol
SMILESCC(C)(O)CCCCC1CC1C(O)CCCCCCO
InChIInChI=1S/C17H34O3/c1-17(2,20)11-7-6-9-14-13-15(14)16(19)10-5-3-4-8-12-18/h14-16,18-20H,3-13H2,1-2H3
InChIKeyQQBRINVCPFUXPV-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.26
Rot. Bonds12

About 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol

1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol (PubChem CID 67354784) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol.

Molecular Properties

Compound Name1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol
PubChem CID67354784
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol
SMILESCC(C)(O)CCCCC1CC1C(O)CCCCCCO
InChIInChI=1S/C17H34O3/c1-17(2,20)11-7-6-9-14-13-15(14)16(19)10-5-3-4-8-12-18/h14-16,18-20H,3-13H2,1-2H3
InChIKeyQQBRINVCPFUXPV-UHFFFAOYSA-N
XLogP3.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol?
The IUPAC name of 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol (CID 67354784) is 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol.
What is the SMILES notation for 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol?
The canonical SMILES for 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol is CC(C)(O)CCCCC1CC1C(O)CCCCCCO.
What is the InChIKey of 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol?
The InChIKey is QQBRINVCPFUXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-17(2,20)11-7-6-9-14-13-15(14)16(19)10-5-3-4-8-12-18/h14-16,18-20H,3-13H2,1-2H3.
What are the key properties of 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol?
1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol has a molecular weight of 286.46 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-hydroxy-5-methylhexyl)cyclopropyl]heptane-1,7-diol is sourced from PubChem (CID 67354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).