2-hept-1-enylbenzoic acid

C14H18O2 — CID 70379014

IUPAC2-hept-1-enylbenzoic acid
SMILESCCCCCC=Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16/h6-11H,2-5H2,1H3,(H,15,16)
InChIKeyHWYRCGUBULTIBF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.98
Rot. Bonds6

About 2-hept-1-enylbenzoic acid

2-hept-1-enylbenzoic acid (PubChem CID 70379014) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-hept-1-enylbenzoic acid.

Molecular Properties

Compound Name2-hept-1-enylbenzoic acid
PubChem CID70379014
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-hept-1-enylbenzoic acid
SMILESCCCCCC=Cc1ccccc1C(=O)O
InChIInChI=1S/C14H18O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16/h6-11H,2-5H2,1H3,(H,15,16)
InChIKeyHWYRCGUBULTIBF-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.98
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

1-[2-[(E)-dec-1-enyl]phenyl]ethanone
CID 11108026
2-but-1-enylbenzoic acid
CID 66860810
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
2-[10-(thiiran-2-yl)dec-1-enyl]benzoic acid
CID 173220585
methyl-[2-[(E)-tridec-1-enyl]phenyl]carbamic acid
CID 175027963
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
decane;phthalic acid
CID 158763790
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
2-[bis(octadec-1-enyl)carbamoyl]benzoic acid
CID 139819843
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
[2-[(Z)-dodec-1-enyl]phenyl]methanol
CID 124635447

Frequently Asked Questions

What is the IUPAC name of 2-hept-1-enylbenzoic acid?
The IUPAC name of 2-hept-1-enylbenzoic acid (CID 70379014) is 2-hept-1-enylbenzoic acid.
What is the SMILES notation for 2-hept-1-enylbenzoic acid?
The canonical SMILES for 2-hept-1-enylbenzoic acid is CCCCCC=Cc1ccccc1C(=O)O.
What is the InChIKey of 2-hept-1-enylbenzoic acid?
The InChIKey is HWYRCGUBULTIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14(15)16/h6-11H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-hept-1-enylbenzoic acid?
2-hept-1-enylbenzoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-enylbenzoic acid is sourced from PubChem (CID 70379014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).