(E)-6-(2-nonylphenyl)hex-5-enoic acid

C21H32O2 — CID 21273106

IUPAC(E)-6-(2-nonylphenyl)hex-5-enoic acid
SMILESCCCCCCCCCc1ccccc1/C=C/CCCC(=O)O
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-9-14-19-16-12-13-17-20(19)15-10-8-11-18-21(22)23/h10,12-13,15-17H,2-9,11,14,18H2,1H3,(H,22,23)/b15-10+
InChIKeyGPCWWGSRCFQMAE-XNTDXEJSSA-N
MW316.49 g/mol
LogP6.25
Rot. Bonds13

About (E)-6-(2-nonylphenyl)hex-5-enoic acid

(E)-6-(2-nonylphenyl)hex-5-enoic acid (PubChem CID 21273106) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (E)-6-(2-nonylphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-nonylphenyl)hex-5-enoic acid
PubChem CID21273106
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(E)-6-(2-nonylphenyl)hex-5-enoic acid
SMILESCCCCCCCCCc1ccccc1/C=C/CCCC(=O)O
InChIInChI=1S/C21H32O2/c1-2-3-4-5-6-7-9-14-19-16-12-13-17-20(19)15-10-8-11-18-21(22)23/h10,12-13,15-17H,2-9,11,14,18H2,1H3,(H,22,23)/b15-10+
InChIKeyGPCWWGSRCFQMAE-XNTDXEJSSA-N
XLogP6.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
1-pentadecyl-2-[(E)-pent-1-enyl]benzene
CID 21273097
11-(4-pentylnaphthalen-1-yl)undec-10-enoic acid
CID 175923096
1-octadec-9-enyl-2-(2-phenylethenyl)benzene
CID 91146060
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447
(Z)-6-[2-[(Z)-1-hydroxynon-3-enyl]phenyl]hex-5-enoic acid
CID 67708708
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
(2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoic acid
CID 135262732
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-nonylphenyl)hex-5-enoic acid?
The IUPAC name of (E)-6-(2-nonylphenyl)hex-5-enoic acid (CID 21273106) is (E)-6-(2-nonylphenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(2-nonylphenyl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(2-nonylphenyl)hex-5-enoic acid is CCCCCCCCCc1ccccc1/C=C/CCCC(=O)O.
What is the InChIKey of (E)-6-(2-nonylphenyl)hex-5-enoic acid?
The InChIKey is GPCWWGSRCFQMAE-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H32O2/c1-2-3-4-5-6-7-9-14-19-16-12-13-17-20(19)15-10-8-11-18-21(22)23/h10,12-13,15-17H,2-9,11,14,18H2,1H3,(H,22,23)/b15-10+.
What are the key properties of (E)-6-(2-nonylphenyl)hex-5-enoic acid?
(E)-6-(2-nonylphenyl)hex-5-enoic acid has a molecular weight of 316.49 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-nonylphenyl)hex-5-enoic acid is sourced from PubChem (CID 21273106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).