2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid

C16H28O3 — CID 87866054

IUPAC2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid
SMILESC=CCCCC(CCCC=C)(CCOCC)C(=O)O
InChIInChI=1S/C16H28O3/c1-4-7-9-11-16(15(17)18,12-10-8-5-2)13-14-19-6-3/h4-5H,1-2,6-14H2,3H3,(H,17,18)
InChIKeyFFWOKOPOUSONMU-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.20
Rot. Bonds13

About 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid

2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid (PubChem CID 87866054) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid
PubChem CID87866054
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid
SMILESC=CCCCC(CCCC=C)(CCOCC)C(=O)O
InChIInChI=1S/C16H28O3/c1-4-7-9-11-16(15(17)18,12-10-8-5-2)13-14-19-6-3/h4-5H,1-2,6-14H2,3H3,(H,17,18)
InChIKeyFFWOKOPOUSONMU-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lepidiumterpenyl ester
CID 11794320
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
Ethyl 2-ethyl-2-prop-2-enylhexanoate
CID 15311378
Ethyl 2-butyl-2-ethylhex-5-enoate
CID 134988144
7-Octenoic acid, 3,3-dimethyl-, ethyl ester
CID 549567
2-Methyl-2-pent-4-enylhept-6-enoic acid
CID 21966279
2-(2-Butoxyethyl)octadec-9-enoic acid
CID 54402240
(2R)-2-(2-oxo-2-pent-4-enoxyethyl)pentanoic acid
CID 58128182
(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
CID 58128205
(2R)-2-(2-oxo-2-pent-4-enoxyethyl)hexanoic acid
CID 58128207
(2S)-2-cyclopentyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
CID 58128231
(2S)-3,3-dimethyl-2-(2-oct-7-enoxy-2-oxoethyl)butanoic acid
CID 58128297

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid?
The IUPAC name of 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid (CID 87866054) is 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid.
What is the SMILES notation for 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid?
The canonical SMILES for 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid is C=CCCCC(CCCC=C)(CCOCC)C(=O)O.
What is the InChIKey of 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid?
The InChIKey is FFWOKOPOUSONMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-7-9-11-16(15(17)18,12-10-8-5-2)13-14-19-6-3/h4-5H,1-2,6-14H2,3H3,(H,17,18).
What are the key properties of 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid?
2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid has a molecular weight of 268.40 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-2-pent-4-enylhept-6-enoic acid is sourced from PubChem (CID 87866054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).