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

C13H18O4 — CID 139756242

IUPAC4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCO)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O4/c1-11(12(15)17-10-6-5-9-14)13(16)7-3-2-4-8-13/h2-4,7,14,16H,1,5-6,8-10H2
InChIKeyXQPUTYTZHUVINM-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.11
Rot. Bonds6

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

4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 139756242) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID139756242
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCCCCO)C1(O)C=CC=CC1
InChIInChI=1S/C13H18O4/c1-11(12(15)17-10-6-5-9-14)13(16)7-3-2-4-8-13/h2-4,7,14,16H,1,5-6,8-10H2
InChIKeyXQPUTYTZHUVINM-UHFFFAOYSA-N
XLogP1.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.11
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 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 139756242) is 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is C=C(C(=O)OCCCCO)C1(O)C=CC=CC1.
What is the InChIKey of 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is XQPUTYTZHUVINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-11(12(15)17-10-6-5-9-14)13(16)7-3-2-4-8-13/h2-4,7,14,16H,1,5-6,8-10H2.
What are the key properties of 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate?
4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-(1-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 139756242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).