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

C13H18O3 — CID 139756216

IUPAC2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC(C)C)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-10(2)9-16-12(14)11(3)13(15)7-5-4-6-8-13/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyGZWPWMXNFRBIPK-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.99
Rot. Bonds4

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

2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756216) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756216
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC(C)C)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O3/c1-10(2)9-16-12(14)11(3)13(15)7-5-4-6-8-13/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyGZWPWMXNFRBIPK-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.99
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 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756216) is 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OCC(C)C)C1(O)C=CC=CC1.
What is the InChIKey of 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is GZWPWMXNFRBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)9-16-12(14)11(3)13(15)7-5-4-6-8-13/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).