2,2,3,5,5-pentamethylheptan-4-ol

Name: 2,2,3,5,5-pentamethylheptan-4-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₂₆O — CID 156689812

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2,2,3,5,5-pentamethylheptan-4-ol

SMILESCCC(C)(C)C(O)C(C)C(C)(C)C

InChIInChI=1S/C12H26O/c1-8-12(6,7)10(13)9(2)11(3,4)5/h9-10,13H,8H2,1-7H3

InChIKeyAZOROCCYFQKUMI-UHFFFAOYSA-N

MW186.34 g/mol

LogP3.47

Rot. Bonds3

About 2,2,3,5,5-pentamethylheptan-4-ol

2,2,3,5,5-pentamethylheptan-4-ol (PubChem CID 156689812) has the molecular formula C₁₂H₂₆O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2,2,3,5,5-pentamethylheptan-4-ol.

Molecular Properties

Compound Name	2,2,3,5,5-pentamethylheptan-4-ol
PubChem CID	156689812
Molecular Formula	C₁₂H₂₆O
Molecular Weight	186.34 g/mol
Exact Mass	186.20
IUPAC Name	2,2,3,5,5-pentamethylheptan-4-ol
SMILES	CCC(C)(C)C(O)C(C)C(C)(C)C
InChI	InChI=1S/C12H26O/c1-8-12(6,7)10(13)9(2)11(3,4)5/h9-10,13H,8H2,1-7H3
InChIKey	AZOROCCYFQKUMI-UHFFFAOYSA-N
XLogP	3.47
TPSA	20.23 Å²
H-Bond Donors	1
H-Bond Acceptors	1
Rotatable Bonds	3
Heavy Atoms	13
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	186.34
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,5-pentamethylheptan-4-ol?

The IUPAC name of 2,2,3,5,5-pentamethylheptan-4-ol (CID 156689812) is 2,2,3,5,5-pentamethylheptan-4-ol.

What is the SMILES notation for 2,2,3,5,5-pentamethylheptan-4-ol?

The canonical SMILES for 2,2,3,5,5-pentamethylheptan-4-ol is CCC(C)(C)C(O)C(C)C(C)(C)C.

What is the InChIKey of 2,2,3,5,5-pentamethylheptan-4-ol?

The InChIKey is AZOROCCYFQKUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-8-12(6,7)10(13)9(2)11(3,4)5/h9-10,13H,8H2,1-7H3.

What are the key properties of 2,2,3,5,5-pentamethylheptan-4-ol?

2,2,3,5,5-pentamethylheptan-4-ol has a molecular weight of 186.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,5,5-pentamethylheptan-4-ol is sourced from PubChem (CID 156689812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 156689812 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.