4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate

C15H24O3 — CID 162816947

IUPAC4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
SMILESCC(C)CCCOC(=O)CCC1C=CC(O)=CC1
InChIInChI=1S/C15H24O3/c1-12(2)4-3-11-18-15(17)10-7-13-5-8-14(16)9-6-13/h5,8-9,12-13,16H,3-4,6-7,10-11H2,1-2H3
InChIKeyKPRHROAREBHTAT-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.76
Rot. Bonds7

About 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate

4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate (PubChem CID 162816947) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate.

Molecular Properties

Compound Name4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
PubChem CID162816947
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
SMILESCC(C)CCCOC(=O)CCC1C=CC(O)=CC1
InChIInChI=1S/C15H24O3/c1-12(2)4-3-11-18-15(17)10-7-13-5-8-14(16)9-6-13/h5,8-9,12-13,16H,3-4,6-7,10-11H2,1-2H3
InChIKeyKPRHROAREBHTAT-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The IUPAC name of 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate (CID 162816947) is 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate.
What is the SMILES notation for 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The canonical SMILES for 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate is CC(C)CCCOC(=O)CCC1C=CC(O)=CC1.
What is the InChIKey of 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
The InChIKey is KPRHROAREBHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-12(2)4-3-11-18-15(17)10-7-13-5-8-14(16)9-6-13/h5,8-9,12-13,16H,3-4,6-7,10-11H2,1-2H3.
What are the key properties of 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate?
4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate has a molecular weight of 252.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate is sourced from PubChem (CID 162816947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).