(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid

C11H16O2 — CID 178083188

IUPAC(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid
SMILESCCC1(C/C=C/C(=O)O)CC=CC1
InChIInChI=1S/C11H16O2/c1-2-11(7-3-4-8-11)9-5-6-10(12)13/h3-6H,2,7-9H2,1H3,(H,12,13)/b6-5+
InChIKeyNBWBNGPCKAGSFT-AATRIKPKSA-N
MW180.25 g/mol
LogP2.76
Rot. Bonds4

About (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid

(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid (PubChem CID 178083188) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid
PubChem CID178083188
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid
SMILESCCC1(C/C=C/C(=O)O)CC=CC1
InChIInChI=1S/C11H16O2/c1-2-11(7-3-4-8-11)9-5-6-10(12)13/h3-6H,2,7-9H2,1H3,(H,12,13)/b6-5+
InChIKeyNBWBNGPCKAGSFT-AATRIKPKSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hepta-2,5-dienedioic acid
CID 74058962
(E)-pent-2-enoic acid
CID 638122
(E)-hex-2-enoic acid
CID 5282707
pent-2-enoic acid;hydrochloride
CID 156883966
docosakis(hex-2-enoic acid);phosphane
CID 174896095
4-(1-arsanylcyclobutyl)but-2-enoic acid
CID 173329893
(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
4-(1-formylcyclohexyl)but-2-enoic acid
CID 123160535
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
alumane;hexadec-2-enoic acid
CID 174818671
(E)-3-[4-(3,3-diethylazetidin-1-yl)phenyl]prop-2-enoic acid
CID 113290768

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid (CID 178083188) is (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid is CCC1(C/C=C/C(=O)O)CC=CC1.
What is the InChIKey of (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid?
The InChIKey is NBWBNGPCKAGSFT-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-11(7-3-4-8-11)9-5-6-10(12)13/h3-6H,2,7-9H2,1H3,(H,12,13)/b6-5+.
What are the key properties of (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid?
(E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid has a molecular weight of 180.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-ethylcyclopent-3-en-1-yl)but-2-enoic acid is sourced from PubChem (CID 178083188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).