5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one

C18H30O2 — CID 89216153

IUPAC5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one
SMILESC=CC(=O)CCC1=CCC(OCCCCCCC)CC1
InChIInChI=1S/C18H30O2/c1-3-5-6-7-8-15-20-18-13-10-16(11-14-18)9-12-17(19)4-2/h4,10,18H,2-3,5-9,11-15H2,1H3
InChIKeyXMXQXRFEPHVCKN-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.99
Rot. Bonds11

About 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one

5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one (PubChem CID 89216153) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one
PubChem CID89216153
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one
SMILESC=CC(=O)CCC1=CCC(OCCCCCCC)CC1
InChIInChI=1S/C18H30O2/c1-3-5-6-7-8-15-20-18-13-10-16(11-14-18)9-12-17(19)4-2/h4,10,18H,2-3,5-9,11-15H2,1H3
InChIKeyXMXQXRFEPHVCKN-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one?
The IUPAC name of 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one (CID 89216153) is 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one.
What is the SMILES notation for 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one?
The canonical SMILES for 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one is C=CC(=O)CCC1=CCC(OCCCCCCC)CC1.
What is the InChIKey of 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one?
The InChIKey is XMXQXRFEPHVCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-5-6-7-8-15-20-18-13-10-16(11-14-18)9-12-17(19)4-2/h4,10,18H,2-3,5-9,11-15H2,1H3.
What are the key properties of 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one?
5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one has a molecular weight of 278.44 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-heptoxycyclohexen-1-yl)pent-1-en-3-one is sourced from PubChem (CID 89216153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).