(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate

C18H28O3 — CID 140554501

IUPAC(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate
SMILESC=CCC1=CC(OC)C(OC(=O)CCCCCCC)C=C1
InChIInChI=1S/C18H28O3/c1-4-6-7-8-9-11-18(19)21-16-13-12-15(10-5-2)14-17(16)20-3/h5,12-14,16-17H,2,4,6-11H2,1,3H3
InChIKeyQAIKWPWSQSXZPR-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds10

About (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate

(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate (PubChem CID 140554501) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate.

Molecular Properties

Compound Name(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate
PubChem CID140554501
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate
SMILESC=CCC1=CC(OC)C(OC(=O)CCCCCCC)C=C1
InChIInChI=1S/C18H28O3/c1-4-6-7-8-9-11-18(19)21-16-13-12-15(10-5-2)14-17(16)20-3/h5,12-14,16-17H,2,4,6-11H2,1,3H3
InChIKeyQAIKWPWSQSXZPR-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6S)-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-yl] hexanoate
CID 146673482
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
CID 86675876
CID 86675876
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
cyclopropyl decanoate
CID 154321154
ethenyl henpentacontanoate
CID 139683011
ethenyl tetracontanoate
CID 139682936
prop-2-enyl decaneperoxoate
CID 150777769
(2-methoxycyclohexyl) hexanoate
CID 78887524
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate?
The IUPAC name of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate (CID 140554501) is (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate.
What is the SMILES notation for (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate?
The canonical SMILES for (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate is C=CCC1=CC(OC)C(OC(=O)CCCCCCC)C=C1.
What is the InChIKey of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate?
The InChIKey is QAIKWPWSQSXZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-7-8-9-11-18(19)21-16-13-12-15(10-5-2)14-17(16)20-3/h5,12-14,16-17H,2,4,6-11H2,1,3H3.
What are the key properties of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate?
(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate has a molecular weight of 292.42 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) octanoate is sourced from PubChem (CID 140554501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).