3-benzylpent-3-enoic acid;ethane

C14H20O2 — CID 90707925

IUPAC3-benzylpent-3-enoic acid;ethane
SMILESCC.CC=C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H14O2.C2H6/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11;1-2/h2-7H,8-9H2,1H3,(H,13,14);1-2H3
InChIKeyIKDOPLMVTOBZMR-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.68
Rot. Bonds4

About 3-benzylpent-3-enoic acid;ethane

3-benzylpent-3-enoic acid;ethane (PubChem CID 90707925) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-benzylpent-3-enoic acid;ethane.

Molecular Properties

Compound Name3-benzylpent-3-enoic acid;ethane
PubChem CID90707925
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-benzylpent-3-enoic acid;ethane
SMILESCC.CC=C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C12H14O2.C2H6/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11;1-2/h2-7H,8-9H2,1H3,(H,13,14);1-2H3
InChIKeyIKDOPLMVTOBZMR-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenylacetic acid;propanedioic acid
CID 159349511
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
2-phenyl-N-[(Z)-prop-1-enyl]acetamide
CID 124527116
3-phenylprop-1-en-2-ylcarbamic acid
CID 130423849
N-ethylethanamine;2-phenylacetic acid
CID 143630479
(E)-3-benzylpent-3-en-2-one
CID 10821122
N-[(E)-1-phenylbut-2-en-2-yl]acetamide
CID 174681056
calcium;hydride;2-phenylacetic acid
CID 173132712

Frequently Asked Questions

What is the IUPAC name of 3-benzylpent-3-enoic acid;ethane?
The IUPAC name of 3-benzylpent-3-enoic acid;ethane (CID 90707925) is 3-benzylpent-3-enoic acid;ethane.
What is the SMILES notation for 3-benzylpent-3-enoic acid;ethane?
The canonical SMILES for 3-benzylpent-3-enoic acid;ethane is CC.CC=C(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-benzylpent-3-enoic acid;ethane?
The InChIKey is IKDOPLMVTOBZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C2H6/c1-2-10(9-12(13)14)8-11-6-4-3-5-7-11;1-2/h2-7H,8-9H2,1H3,(H,13,14);1-2H3.
What are the key properties of 3-benzylpent-3-enoic acid;ethane?
3-benzylpent-3-enoic acid;ethane has a molecular weight of 220.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylpent-3-enoic acid;ethane is sourced from PubChem (CID 90707925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).