6-methyl-3-phenylhept-2-enoic acid

C14H18O2 — CID 123162067

IUPAC6-methyl-3-phenylhept-2-enoic acid
SMILESCC(C)CCC(=CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(10-14(15)16)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)
InChIKeyMWZQVGDKFMZWFT-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.59
Rot. Bonds5

About 6-methyl-3-phenylhept-2-enoic acid

6-methyl-3-phenylhept-2-enoic acid (PubChem CID 123162067) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 6-methyl-3-phenylhept-2-enoic acid.

Molecular Properties

Compound Name6-methyl-3-phenylhept-2-enoic acid
PubChem CID123162067
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name6-methyl-3-phenylhept-2-enoic acid
SMILESCC(C)CCC(=CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(10-14(15)16)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)
InChIKeyMWZQVGDKFMZWFT-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-1-phenylheptan-1-one
CID 64505975
(E)-3,6-dimethylhept-2-enoic acid
CID 21291054
18-methyl-1-phenylnonadecan-1-one
CID 141198244
benzoic acid;bis(5-methylhexanoic acid)
CID 68983380
(E)-5-methyl-3-(4-propan-2-ylphenyl)hex-2-enoic acid
CID 82049357
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
benzoic acid;16-methylheptadecanoic acid
CID 70376477
3-(3-methylbutylsulfinyl)-1-phenylpropan-1-one
CID 107767987
(E)-4-ethyl-3-phenylhex-2-enoic acid
CID 82048815
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
4-[[(Z)-3-amino-6-methyl-1-phenylhept-2-enylidene]amino]benzoic acid
CID 177190557

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenylhept-2-enoic acid?
The IUPAC name of 6-methyl-3-phenylhept-2-enoic acid (CID 123162067) is 6-methyl-3-phenylhept-2-enoic acid.
What is the SMILES notation for 6-methyl-3-phenylhept-2-enoic acid?
The canonical SMILES for 6-methyl-3-phenylhept-2-enoic acid is CC(C)CCC(=CC(=O)O)c1ccccc1.
What is the InChIKey of 6-methyl-3-phenylhept-2-enoic acid?
The InChIKey is MWZQVGDKFMZWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)8-9-13(10-14(15)16)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 6-methyl-3-phenylhept-2-enoic acid?
6-methyl-3-phenylhept-2-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenylhept-2-enoic acid is sourced from PubChem (CID 123162067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).