cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate

C14H18O3 — CID 139756239

IUPACcyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC1CCCC1)C1(O)C=CC=CC1
InChIInChI=1S/C14H18O3/c1-11(14(16)9-5-2-6-10-14)13(15)17-12-7-3-4-8-12/h2,5-6,9,12,16H,1,3-4,7-8,10H2
InChIKeyIZMADIYAJYVBAX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.28
Rot. Bonds3

About cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate

cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756239) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namecyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756239
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namecyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OC1CCCC1)C1(O)C=CC=CC1
InChIInChI=1S/C14H18O3/c1-11(14(16)9-5-2-6-10-14)13(15)17-12-7-3-4-8-12/h2,5-6,9,12,16H,1,3-4,7-8,10H2
InChIKeyIZMADIYAJYVBAX-UHFFFAOYSA-N
XLogP2.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756239) is cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OC1CCCC1)C1(O)C=CC=CC1.
What is the InChIKey of cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is IZMADIYAJYVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(14(16)9-5-2-6-10-14)13(15)17-12-7-3-4-8-12/h2,5-6,9,12,16H,1,3-4,7-8,10H2.
What are the key properties of cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).