4-tert-butyloctane-1,7-diol

C12H26O2 — CID 156632523

IUPAC4-tert-butyloctane-1,7-diol
SMILESCC(O)CCC(CCCO)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(14)7-8-11(6-5-9-13)12(2,3)4/h10-11,13-14H,5-9H2,1-4H3
InChIKeyMVZCFPBCQMMDNW-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.58
Rot. Bonds6

About 4-tert-butyloctane-1,7-diol

4-tert-butyloctane-1,7-diol (PubChem CID 156632523) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 4-tert-butyloctane-1,7-diol.

Molecular Properties

Compound Name4-tert-butyloctane-1,7-diol
PubChem CID156632523
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name4-tert-butyloctane-1,7-diol
SMILESCC(O)CCC(CCCO)C(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(14)7-8-11(6-5-9-13)12(2,3)4/h10-11,13-14H,5-9H2,1-4H3
InChIKeyMVZCFPBCQMMDNW-UHFFFAOYSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyloctane-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

Related Compounds

4-(bromomethyl)-5,5-dimethylhexan-1-ol
CID 10466143
hexane-1,2,5-triol;hexane-1,3,6-triol
CID 175569884
butane-1,3-diol;butane-1,4-diol
CID 18381145
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
butane-1,4-diol;2,2-dimethylpropane-1,1-diol
CID 141408559
pentadecane-2,5,8,11,14-pentol
CID 175190041
butane-1,3-diol
CID 159666523
ethane;hexane-2,5-diol
CID 143963822
6-(2-hydroxyethyl)-7,7-dimethyloctanoic acid
CID 174764133

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloctane-1,7-diol?
The IUPAC name of 4-tert-butyloctane-1,7-diol (CID 156632523) is 4-tert-butyloctane-1,7-diol.
What is the SMILES notation for 4-tert-butyloctane-1,7-diol?
The canonical SMILES for 4-tert-butyloctane-1,7-diol is CC(O)CCC(CCCO)C(C)(C)C.
What is the InChIKey of 4-tert-butyloctane-1,7-diol?
The InChIKey is MVZCFPBCQMMDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-10(14)7-8-11(6-5-9-13)12(2,3)4/h10-11,13-14H,5-9H2,1-4H3.
What are the key properties of 4-tert-butyloctane-1,7-diol?
4-tert-butyloctane-1,7-diol has a molecular weight of 202.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloctane-1,7-diol is sourced from PubChem (CID 156632523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).