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

C12H16O4 — CID 139756221

IUPAC3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCO)C1(O)C=CC=CC1
InChIInChI=1S/C12H16O4/c1-10(11(14)16-9-5-8-13)12(15)6-3-2-4-7-12/h2-4,6,13,15H,1,5,7-9H2
InChIKeyIHLPZDXFPLLWBG-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.72
Rot. Bonds5

About 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate

3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756221) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756221
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCO)C1(O)C=CC=CC1
InChIInChI=1S/C12H16O4/c1-10(11(14)16-9-5-8-13)12(15)6-3-2-4-7-12/h2-4,6,13,15H,1,5,7-9H2
InChIKeyIHLPZDXFPLLWBG-UHFFFAOYSA-N
XLogP0.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756221) is 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OCCCO)C1(O)C=CC=CC1.
What is the InChIKey of 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is IHLPZDXFPLLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-10(11(14)16-9-5-8-13)12(15)6-3-2-4-7-12/h2-4,6,13,15H,1,5,7-9H2.
What are the key properties of 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).