3-methoxy-7-phenylhept-2-enoic acid

C14H18O3 — CID 71400862

IUPAC3-methoxy-7-phenylhept-2-enoic acid
SMILESCOC(=CC(=O)O)CCCCc1ccccc1
InChIInChI=1S/C14H18O3/c1-17-13(11-14(15)16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,16)
InChIKeyGNNUGPHHUSWCRG-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.01
Rot. Bonds7

About 3-methoxy-7-phenylhept-2-enoic acid

3-methoxy-7-phenylhept-2-enoic acid (PubChem CID 71400862) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methoxy-7-phenylhept-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-7-phenylhept-2-enoic acid
PubChem CID71400862
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-methoxy-7-phenylhept-2-enoic acid
SMILESCOC(=CC(=O)O)CCCCc1ccccc1
InChIInChI=1S/C14H18O3/c1-17-13(11-14(15)16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,16)
InChIKeyGNNUGPHHUSWCRG-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-methoxy-5-phenylpent-2-enoate
CID 101474318
N-methyl-9-phenylnonanamide
CID 118028570
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
1,9-diphenylnonan-5-one
CID 23467830
N-ethyl-6-phenylhexanamide
CID 70953257
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
15-phenylpentadecanoic acid
CID 2737151
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
methyl 3-oxo-6-phenylhexanoate
CID 12701554
acetyl 5-phenylpentanoate
CID 173141097

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-phenylhept-2-enoic acid?
The IUPAC name of 3-methoxy-7-phenylhept-2-enoic acid (CID 71400862) is 3-methoxy-7-phenylhept-2-enoic acid.
What is the SMILES notation for 3-methoxy-7-phenylhept-2-enoic acid?
The canonical SMILES for 3-methoxy-7-phenylhept-2-enoic acid is COC(=CC(=O)O)CCCCc1ccccc1.
What is the InChIKey of 3-methoxy-7-phenylhept-2-enoic acid?
The InChIKey is GNNUGPHHUSWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-17-13(11-14(15)16)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,15,16).
What are the key properties of 3-methoxy-7-phenylhept-2-enoic acid?
3-methoxy-7-phenylhept-2-enoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-phenylhept-2-enoic acid is sourced from PubChem (CID 71400862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).