1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one

C24H40O3 — CID 70620106

IUPAC1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CC=CC1
InChIInChI=1S/C24H40O3/c1-3-5-7-13-21(25)16-19-24(17-10-11-18-24)22(14-8-6-4-2)27-23-15-9-12-20-26-23/h10-11,16,19,22-23H,3-9,12-15,17-18,20H2,1-2H3
InChIKeyGSNZRXUNAKCZFG-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.52
Rot. Bonds13

About 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one

1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one (PubChem CID 70620106) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one.

Molecular Properties

Compound Name1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
PubChem CID70620106
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
SMILESCCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CC=CC1
InChIInChI=1S/C24H40O3/c1-3-5-7-13-21(25)16-19-24(17-10-11-18-24)22(14-8-6-4-2)27-23-15-9-12-20-26-23/h10-11,16,19,22-23H,3-9,12-15,17-18,20H2,1-2H3
InChIKeyGSNZRXUNAKCZFG-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.52
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,6Z)-5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164363
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 54091048
1-[3-(Oxan-2-yloxy)-1-[6-(oxan-2-yloxy)hexyl]cyclopentyl]oct-1-en-3-one
CID 54199155
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 54357058
5-(Oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57072361
1-[1-[1-(Oxan-2-yloxy)hexyl]cyclohexyl]oct-1-en-3-one
CID 70620024
(E)-2,2-dimethyl-12-(oxan-2-yloxy)dodec-4-en-3-one
CID 89796969
4-[6,7-Dimethyl-7-(oxan-2-yloxy)nonyl]cyclopent-2-en-1-one
CID 91431200
4-Tert-butyl-6-[2-(oxan-2-yloxy)ethyl]cyclohex-2-en-1-one
CID 121367164
5-Heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one
CID 139625809
methyl 7-[(2R,3R)-3-(oxan-2-yloxy)-2-[(E)-5,5,7-trimethyl-4-oxooct-2-enyl]cyclopentyl]heptanoate
CID 141809388
4,4-dimethyl-2-[(2S)-2-methyl-4-(oxan-2-yloxy)butyl]cyclopent-2-en-1-one
CID 10684176

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The IUPAC name of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one (CID 70620106) is 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one.
What is the SMILES notation for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The canonical SMILES for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one is CCCCCC(=O)C=CC1(C(CCCCC)OC2CCCCO2)CC=CC1.
What is the InChIKey of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
The InChIKey is GSNZRXUNAKCZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-3-5-7-13-21(25)16-19-24(17-10-11-18-24)22(14-8-6-4-2)27-23-15-9-12-20-26-23/h10-11,16,19,22-23H,3-9,12-15,17-18,20H2,1-2H3.
What are the key properties of 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one?
1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one has a molecular weight of 376.58 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one is sourced from PubChem (CID 70620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).