3-butyl-6-methylheptan-2-ol

C12H26O — CID 86675568

IUPAC3-butyl-6-methylheptan-2-ol
SMILESCCCCC(CCC(C)C)C(C)O
InChIInChI=1S/C12H26O/c1-5-6-7-12(11(4)13)9-8-10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyAEFNDEFMCZYNED-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.61
Rot. Bonds7

About 3-butyl-6-methylheptan-2-ol

3-butyl-6-methylheptan-2-ol (PubChem CID 86675568) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3-butyl-6-methylheptan-2-ol.

Molecular Properties

Compound Name3-butyl-6-methylheptan-2-ol
PubChem CID86675568
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3-butyl-6-methylheptan-2-ol
SMILESCCCCC(CCC(C)C)C(C)O
InChIInChI=1S/C12H26O/c1-5-6-7-12(11(4)13)9-8-10(2)3/h10-13H,5-9H2,1-4H3
InChIKeyAEFNDEFMCZYNED-UHFFFAOYSA-N
XLogP3.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;3-heptylundecan-2-ol
CID 165399351
5-butyl-2,6-dimethyldecane
CID 123775332
7-ethyl-2-methylundecan-6-ol
CID 115829942
6-(ethoxymethyl)-2-methyldecan-5-ol
CID 143317238
2-methylhexane;hydrochloride
CID 172797630
2-methylhexane;propane
CID 143695748
2-methylhexane;dihydrate
CID 155319003
(5S,6R)-2,5,6-trimethyldecane
CID 154723790
CID 91544051
CID 91544051
ethane;hexane;2-methylhexane
CID 142051007
ethane;2-methylhexane;propane
CID 144516512
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methylheptan-2-ol?
The IUPAC name of 3-butyl-6-methylheptan-2-ol (CID 86675568) is 3-butyl-6-methylheptan-2-ol.
What is the SMILES notation for 3-butyl-6-methylheptan-2-ol?
The canonical SMILES for 3-butyl-6-methylheptan-2-ol is CCCCC(CCC(C)C)C(C)O.
What is the InChIKey of 3-butyl-6-methylheptan-2-ol?
The InChIKey is AEFNDEFMCZYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-5-6-7-12(11(4)13)9-8-10(2)3/h10-13H,5-9H2,1-4H3.
What are the key properties of 3-butyl-6-methylheptan-2-ol?
3-butyl-6-methylheptan-2-ol has a molecular weight of 186.34 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methylheptan-2-ol is sourced from PubChem (CID 86675568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).