3-butylheptane-2,3-diol

C11H24O2 — CID 11008688

IUPAC3-butylheptane-2,3-diol
SMILESCCCCC(O)(CCCC)C(C)O
InChIInChI=1S/C11H24O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h10,12-13H,4-9H2,1-3H3
InChIKeyJWRUBOQYCSFYLG-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.48
Rot. Bonds7

About 3-butylheptane-2,3-diol

3-butylheptane-2,3-diol (PubChem CID 11008688) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is 3-butylheptane-2,3-diol.

Molecular Properties

Compound Name3-butylheptane-2,3-diol
PubChem CID11008688
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Name3-butylheptane-2,3-diol
SMILESCCCCC(O)(CCCC)C(C)O
InChIInChI=1S/C11H24O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h10,12-13H,4-9H2,1-3H3
InChIKeyJWRUBOQYCSFYLG-UHFFFAOYSA-N
XLogP2.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-decyltridecane-2,3-diol
CID 175905550
5-butylnonan-5-yl(trihydroxy)phosphanium
CID 172861013
9-butyl-10-methyloctadecan-9-ol
CID 173066845
(3R)-3-methyl-3-propan-2-ylheptan-2-ol
CID 126716836
3-ethyl-2-methylnonan-3-ol
CID 65146597
5-butyl-6-iododecan-5-ol
CID 156696088
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542
5,6-dibutyldodecan-5-ol
CID 91807952
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
8-pentylhexadecane-8,9-diol
CID 141007443
(2R,3R)-3-butan-2-yl-3-methylheptan-2-ol
CID 126694486
3,3-dihexylpentane-2,4-diol
CID 21414890

Frequently Asked Questions

What is the IUPAC name of 3-butylheptane-2,3-diol?
The IUPAC name of 3-butylheptane-2,3-diol (CID 11008688) is 3-butylheptane-2,3-diol.
What is the SMILES notation for 3-butylheptane-2,3-diol?
The canonical SMILES for 3-butylheptane-2,3-diol is CCCCC(O)(CCCC)C(C)O.
What is the InChIKey of 3-butylheptane-2,3-diol?
The InChIKey is JWRUBOQYCSFYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2/c1-4-6-8-11(13,10(3)12)9-7-5-2/h10,12-13H,4-9H2,1-3H3.
What are the key properties of 3-butylheptane-2,3-diol?
3-butylheptane-2,3-diol has a molecular weight of 188.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylheptane-2,3-diol is sourced from PubChem (CID 11008688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).