3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane

C25H44O2 — CID 143472526

IUPAC3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
SMILESCC.CCCCC(CCCC)C(C(=O)O)(c1ccccc1)C(CC)CCC
InChIInChI=1S/C23H38O2.C2H6/c1-5-9-15-20(16-10-6-2)23(22(24)25,19(8-4)14-7-3)21-17-12-11-13-18-21;1-2/h11-13,17-20H,5-10,14-16H2,1-4H3,(H,24,25);1-2H3
InChIKeyXYWCPXIEEJMEOL-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.86
Rot. Bonds13

About 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane

3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane (PubChem CID 143472526) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane.

Molecular Properties

Compound Name3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
PubChem CID143472526
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane
SMILESCC.CCCCC(CCCC)C(C(=O)O)(c1ccccc1)C(CC)CCC
InChIInChI=1S/C23H38O2.C2H6/c1-5-9-15-20(16-10-6-2)23(22(24)25,19(8-4)14-7-3)21-17-12-11-13-18-21;1-2/h11-13,17-20H,5-10,14-16H2,1-4H3,(H,24,25);1-2H3
InChIKeyXYWCPXIEEJMEOL-UHFFFAOYSA-N
XLogP7.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-diethyl-2-phenyloctanoic acid
CID 175036838
3-ethyl-2-methyl-2-phenylpentanoic acid
CID 158698282
(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(2-phenyl-3-propylhexan-2-yl)benzene
CID 139749619
3-butyl-2-hydroxy-2-phenylheptanoic acid;octadecanoic acid
CID 175202961
sodium;2-heptan-3-yl-2-methylpropanedioic acid;hydride
CID 175370933
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
7-butyl-9-ethyl-8-phenylhexadecan-8-amine
CID 71195248
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
3-(2-butyloctylsulfanyl)-2-methyl-2-phenylpropanoic acid
CID 22908235

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane?
The IUPAC name of 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane (CID 143472526) is 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane.
What is the SMILES notation for 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane?
The canonical SMILES for 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane is CC.CCCCC(CCCC)C(C(=O)O)(c1ccccc1)C(CC)CCC.
What is the InChIKey of 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane?
The InChIKey is XYWCPXIEEJMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2.C2H6/c1-5-9-15-20(16-10-6-2)23(22(24)25,19(8-4)14-7-3)21-17-12-11-13-18-21;1-2/h11-13,17-20H,5-10,14-16H2,1-4H3,(H,24,25);1-2H3.
What are the key properties of 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane?
3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane has a molecular weight of 376.63 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-hexan-3-yl-2-phenylheptanoic acid;ethane is sourced from PubChem (CID 143472526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).