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

C17H26O3 — CID 140554499

IUPAC(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate
SMILESC=CCC1=CC(OC)C(OC(=O)CCCCCC)C=C1
InChIInChI=1S/C17H26O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13,15-16H,2,4,6-10H2,1,3H3
InChIKeyYYVFEOLFKKOLBF-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.96
Rot. Bonds9

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

(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate (PubChem CID 140554499) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate.

Molecular Properties

Compound Name(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate
PubChem CID140554499
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate
SMILESC=CCC1=CC(OC)C(OC(=O)CCCCCC)C=C1
InChIInChI=1S/C17H26O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13,15-16H,2,4,6-10H2,1,3H3
InChIKeyYYVFEOLFKKOLBF-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate?
The IUPAC name of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate (CID 140554499) is (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate.
What is the SMILES notation for (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate?
The canonical SMILES for (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate is C=CCC1=CC(OC)C(OC(=O)CCCCCC)C=C1.
What is the InChIKey of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate?
The InChIKey is YYVFEOLFKKOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-7-8-10-17(18)20-15-12-11-14(9-5-2)13-16(15)19-3/h5,11-13,15-16H,2,4,6-10H2,1,3H3.
What are the key properties of (6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate?
(6-methoxy-4-prop-2-enylcyclohexa-2,4-dien-1-yl) heptanoate has a molecular weight of 278.39 g/mol, XLogP of 3.96, 9 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) heptanoate is sourced from PubChem (CID 140554499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).