(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid

C20H34O2 — CID 163058708

IUPAC(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid
SMILESCC[C@@H](C/C=C/CCC(=O)O)CCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C20H34O2/c1-2-18(13-8-5-9-17-20(21)22)12-6-3-4-7-14-19-15-10-11-16-19/h5,8,10,15,18-19H,2-4,6-7,9,11-14,16-17H2,1H3,(H,21,22)/b8-5+/t18-,19-/m1/s1
InChIKeyUZPUTBCUXASSJO-HRNLXLLQSA-N
MW306.49 g/mol
LogP6.13
Rot. Bonds13

About (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid

(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid (PubChem CID 163058708) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid.

Molecular Properties

Compound Name(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid
PubChem CID163058708
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid
SMILESCC[C@@H](C/C=C/CCC(=O)O)CCCCCC[C@@H]1C=CCC1
InChIInChI=1S/C20H34O2/c1-2-18(13-8-5-9-17-20(21)22)12-6-3-4-7-14-19-15-10-11-16-19/h5,8,10,15,18-19H,2-4,6-7,9,11-14,16-17H2,1H3,(H,21,22)/b8-5+/t18-,19-/m1/s1
InChIKeyUZPUTBCUXASSJO-HRNLXLLQSA-N
XLogP6.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

13-cyclopent-2-en-1-yltridecanoic acid;piperazine
CID 54610132
[(E)-17-[(1R)-cyclopent-2-en-1-yl]-5-oxoheptadec-10-enyl]-trimethylazanium
CID 58163576
11-[(1R)-cyclopent-2-en-1-yl]undecanoyl chloride
CID 58163629
13-cyclopent-2-en-1-yltridecanoic acid;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 90014146
3-(5-ethoxyheptyl)cyclopentene
CID 160888931
7-hydroxytridec-4-enoic acid
CID 162699563
(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
CID 35026900
9-ethyloctadec-12-enoic acid
CID 91579793
butanedioic acid;cyclopent-2-en-1-ylmethanol
CID 157480041
azane;7-ethyloctadecanedioic acid
CID 173365453
(4Z,7Z,10R,11S,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
CID 129364490
13-[3-(hydroxymethyl)cyclopent-2-en-1-yl]tridec-4-enoic acid
CID 163102687

Frequently Asked Questions

What is the IUPAC name of (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid?
The IUPAC name of (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid (CID 163058708) is (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid.
What is the SMILES notation for (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid?
The canonical SMILES for (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid is CC[C@@H](C/C=C/CCC(=O)O)CCCCCC[C@@H]1C=CCC1.
What is the InChIKey of (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid?
The InChIKey is UZPUTBCUXASSJO-HRNLXLLQSA-N. The full InChI is InChI=1S/C20H34O2/c1-2-18(13-8-5-9-17-20(21)22)12-6-3-4-7-14-19-15-10-11-16-19/h5,8,10,15,18-19H,2-4,6-7,9,11-14,16-17H2,1H3,(H,21,22)/b8-5+/t18-,19-/m1/s1.
What are the key properties of (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid?
(E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid has a molecular weight of 306.49 g/mol, XLogP of 6.13, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-13-[(1S)-cyclopent-2-en-1-yl]-7-ethyltridec-4-enoic acid is sourced from PubChem (CID 163058708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).