(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid

C15H20O3 — CID 102373802

IUPAC(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
SMILESC/C=C(/CCCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-2-14(15(16)17)10-6-7-11-18-12-13-8-4-3-5-9-13/h2-5,8-9H,6-7,10-12H2,1H3,(H,16,17)/b14-2-
InChIKeyBQMJHZMCRUDMHW-VVHNFQOZSA-N
MW248.32 g/mol
LogP3.40
Rot. Bonds8

About (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid

(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid (PubChem CID 102373802) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
PubChem CID102373802
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
SMILESC/C=C(/CCCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-2-14(15(16)17)10-6-7-11-18-12-13-8-4-3-5-9-13/h2-5,8-9H,6-7,10-12H2,1H3,(H,16,17)/b14-2-
InChIKeyBQMJHZMCRUDMHW-VVHNFQOZSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 162408716
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8-methylnon-8-enoxymethylbenzene
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2-methyl-6-phenylmethoxyhex-2-enoic acid
CID 66912433
6-[(4-phenylphenyl)methoxy]hexan-2-one
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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid?
The IUPAC name of (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid (CID 102373802) is (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid is C/C=C(/CCCCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid?
The InChIKey is BQMJHZMCRUDMHW-VVHNFQOZSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-14(15(16)17)10-6-7-11-18-12-13-8-4-3-5-9-13/h2-5,8-9H,6-7,10-12H2,1H3,(H,16,17)/b14-2-.
What are the key properties of (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid?
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 102373802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).