1-but-2-ynylcyclopent-3-ene-1-carboxylic acid

C10H12O2 — CID 164645826

IUPAC1-but-2-ynylcyclopent-3-ene-1-carboxylic acid
SMILESCC#CCC1(C(=O)O)CC=CC1
InChIInChI=1S/C10H12O2/c1-2-3-6-10(9(11)12)7-4-5-8-10/h4-5H,6-8H2,1H3,(H,11,12)
InChIKeyYRDUIEYBHSHFHO-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.82
Rot. Bonds2

About 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid

1-but-2-ynylcyclopent-3-ene-1-carboxylic acid (PubChem CID 164645826) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynylcyclopent-3-ene-1-carboxylic acid
PubChem CID164645826
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-but-2-ynylcyclopent-3-ene-1-carboxylic acid
SMILESCC#CCC1(C(=O)O)CC=CC1
InChIInChI=1S/C10H12O2/c1-2-3-6-10(9(11)12)7-4-5-8-10/h4-5H,6-8H2,1H3,(H,11,12)
InChIKeyYRDUIEYBHSHFHO-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 79429542
ethyl 1-but-2-ynylcyclobutane-1-carboxylate
CID 20565057
4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
cis-(1S,2S)-1-but-2-ynyl-2-hydroxycyclopentane-1-carboxylic acid
CID 10535426
1-cyanocyclopent-3-ene-1-carboxylic acid
CID 65353708
1-(2,2-difluoroethyl)cyclohex-3-ene-1-carboxylic acid
CID 126987637
1-ethylcyclopent-3-ene-1-carbonyl chloride
CID 178083189
1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 104813004
(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562587
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
CID 23513847
tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
CID 12857931
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]piperidine-1,4-dicarboxylic acid
CID 23513865

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid (CID 164645826) is 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid is CC#CCC1(C(=O)O)CC=CC1.
What is the InChIKey of 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid?
The InChIKey is YRDUIEYBHSHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-3-6-10(9(11)12)7-4-5-8-10/h4-5H,6-8H2,1H3,(H,11,12).
What are the key properties of 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid?
1-but-2-ynylcyclopent-3-ene-1-carboxylic acid has a molecular weight of 164.20 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylcyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 164645826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).