benzylbenzene;hex-5-enoic acid

C19H22O2 — CID 70412455

IUPACbenzylbenzene;hex-5-enoic acid
SMILESC=CCCCC(=O)O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C6H10O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-4-5-6(7)8/h1-10H,11H2;2H,1,3-5H2,(H,7,8)
InChIKeyRRNAIXOSWOJYIL-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.70
Rot. Bonds6

About benzylbenzene;hex-5-enoic acid

benzylbenzene;hex-5-enoic acid (PubChem CID 70412455) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is benzylbenzene;hex-5-enoic acid.

Molecular Properties

Compound Namebenzylbenzene;hex-5-enoic acid
PubChem CID70412455
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Namebenzylbenzene;hex-5-enoic acid
SMILESC=CCCCC(=O)O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C6H10O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-4-5-6(7)8/h1-10H,11H2;2H,1,3-5H2,(H,7,8)
InChIKeyRRNAIXOSWOJYIL-UHFFFAOYSA-N
XLogP4.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
(E)-7-(3-benzylphenyl)hept-6-enoic acid
CID 18987223
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
N-(2-phenylethyl)undec-10-enamide
CID 3930064
1-methoxy-1-phenylhept-6-en-2-one
CID 116751531
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;hex-5-enoic acid?
The IUPAC name of benzylbenzene;hex-5-enoic acid (CID 70412455) is benzylbenzene;hex-5-enoic acid.
What is the SMILES notation for benzylbenzene;hex-5-enoic acid?
The canonical SMILES for benzylbenzene;hex-5-enoic acid is C=CCCCC(=O)O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;hex-5-enoic acid?
The InChIKey is RRNAIXOSWOJYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C6H10O2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-3-4-5-6(7)8/h1-10H,11H2;2H,1,3-5H2,(H,7,8).
What are the key properties of benzylbenzene;hex-5-enoic acid?
benzylbenzene;hex-5-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;hex-5-enoic acid is sourced from PubChem (CID 70412455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).