3-butyl-3-(2-butylphenyl)heptanoic acid

C21H34O2 — CID 156769670

IUPAC3-butyl-3-(2-butylphenyl)heptanoic acid
SMILESCCCCc1ccccc1C(CCCC)(CCCC)CC(=O)O
InChIInChI=1S/C21H34O2/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23)
InChIKeyFLNBDDAZSZNERM-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.12
Rot. Bonds12

About 3-butyl-3-(2-butylphenyl)heptanoic acid

3-butyl-3-(2-butylphenyl)heptanoic acid (PubChem CID 156769670) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-butyl-3-(2-butylphenyl)heptanoic acid.

Molecular Properties

Compound Name3-butyl-3-(2-butylphenyl)heptanoic acid
PubChem CID156769670
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name3-butyl-3-(2-butylphenyl)heptanoic acid
SMILESCCCCc1ccccc1C(CCCC)(CCCC)CC(=O)O
InChIInChI=1S/C21H34O2/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23)
InChIKeyFLNBDDAZSZNERM-UHFFFAOYSA-N
XLogP6.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

azanium 3-butyl-3-(2-butylphenyl)heptanoate
CID 156769669
CID 173038045
CID 173038045
CID 18982445
CID 18982445
2-(2-butylphenyl)hexane-1,2-diol
CID 162716167
5-(2-butylphenyl)nonan-5-amine;hydrate
CID 173000682
2-[2-(2-butylphenyl)propan-2-yloxycarbonyl]benzoic acid
CID 154356582
3-butyl-3-phenylheptanoic acid;(3-butyl-3-phenylheptyl)-dimethylazanium
CID 161475841
acetic acid;2-(2-octylphenyl)propan-2-amine
CID 173456397
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
azane;2-butylbenzoic acid
CID 174819524

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(2-butylphenyl)heptanoic acid?
The IUPAC name of 3-butyl-3-(2-butylphenyl)heptanoic acid (CID 156769670) is 3-butyl-3-(2-butylphenyl)heptanoic acid.
What is the SMILES notation for 3-butyl-3-(2-butylphenyl)heptanoic acid?
The canonical SMILES for 3-butyl-3-(2-butylphenyl)heptanoic acid is CCCCc1ccccc1C(CCCC)(CCCC)CC(=O)O.
What is the InChIKey of 3-butyl-3-(2-butylphenyl)heptanoic acid?
The InChIKey is FLNBDDAZSZNERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-7-12-18-13-10-11-14-19(18)21(15-8-5-2,16-9-6-3)17-20(22)23/h10-11,13-14H,4-9,12,15-17H2,1-3H3,(H,22,23).
What are the key properties of 3-butyl-3-(2-butylphenyl)heptanoic acid?
3-butyl-3-(2-butylphenyl)heptanoic acid has a molecular weight of 318.50 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(2-butylphenyl)heptanoic acid is sourced from PubChem (CID 156769670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).