butane;ethane;3-methylheptan-2-ol

C18H44O — CID 176696047

IUPACbutane;ethane;3-methylheptan-2-ol
SMILESCC.CCCC.CCCC.CCCCC(C)C(C)O
InChIInChI=1S/C8H18O.2C4H10.C2H6/c1-4-5-6-7(2)8(3)9;2*1-3-4-2;1-2/h7-9H,4-6H2,1-3H3;2*3-4H2,1-2H3;1-2H3
InChIKeyJAHKOTVTSKAGCY-UHFFFAOYSA-N
MW276.55 g/mol
LogP6.83
Rot. Bonds6

About butane;ethane;3-methylheptan-2-ol

butane;ethane;3-methylheptan-2-ol (PubChem CID 176696047) has the molecular formula C18H44O and a molecular weight of 276.55 g/mol. Its IUPAC name is butane;ethane;3-methylheptan-2-ol.

Molecular Properties

Compound Namebutane;ethane;3-methylheptan-2-ol
PubChem CID176696047
Molecular FormulaC18H44O
Molecular Weight276.55 g/mol
Exact Mass276.34
IUPAC Namebutane;ethane;3-methylheptan-2-ol
SMILESCC.CCCC.CCCC.CCCCC(C)C(C)O
InChIInChI=1S/C8H18O.2C4H10.C2H6/c1-4-5-6-7(2)8(3)9;2*1-3-4-2;1-2/h7-9H,4-6H2,1-3H3;2*3-4H2,1-2H3;1-2H3
InChIKeyJAHKOTVTSKAGCY-UHFFFAOYSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.55
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,3R,7R)-3,7-dimethylundecan-2-ol
CID 15548643
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
(2R)-3-methylhexan-2-ol
CID 88692749
(2S,3S,7S)-3,7-dimethyltridecan-2-ol
CID 5283288
(2S,3R,7R)-3,7-dimethyltridecan-2-ol
CID 15981575
(2S,3R)-3,7-dimethyltridecan-2-ol
CID 11401930
2,3-dimethylheptane;ethane
CID 156648444
(3R)-2,3-dimethylheptane;ethane
CID 163241846
(4S,5S)-4-methylhexane-1,5-diol
CID 124511959
1-fluoro-3-methylheptan-2-ol
CID 122599053
5,6,14,15-tetramethylnonadecane
CID 123473711
(2S)-3,9-dimethylundecan-2-ol
CID 101151522

Frequently Asked Questions

What is the IUPAC name of butane;ethane;3-methylheptan-2-ol?
The IUPAC name of butane;ethane;3-methylheptan-2-ol (CID 176696047) is butane;ethane;3-methylheptan-2-ol.
What is the SMILES notation for butane;ethane;3-methylheptan-2-ol?
The canonical SMILES for butane;ethane;3-methylheptan-2-ol is CC.CCCC.CCCC.CCCCC(C)C(C)O.
What is the InChIKey of butane;ethane;3-methylheptan-2-ol?
The InChIKey is JAHKOTVTSKAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.2C4H10.C2H6/c1-4-5-6-7(2)8(3)9;2*1-3-4-2;1-2/h7-9H,4-6H2,1-3H3;2*3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;3-methylheptan-2-ol?
butane;ethane;3-methylheptan-2-ol has a molecular weight of 276.55 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;3-methylheptan-2-ol is sourced from PubChem (CID 176696047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).