5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one

C24H38O3 — CID 139625809

IUPAC5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one
SMILESCCCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1
InChIInChI=1S/C24H38O3/c1-2-3-4-6-10-15-22-21(17-18-23(22)25)14-9-7-5-8-12-19-26-24-16-11-13-20-27-24/h7,9,15,17-18,21,24H,2-6,8,10-14,16,19-20H2,1H3
InChIKeyBHTLBZXMOCBHSK-UHFFFAOYSA-N
MW374.57 g/mol
LogP6.30
Rot. Bonds13

About 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one

5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one (PubChem CID 139625809) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one
PubChem CID139625809
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one
SMILESCCCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1
InChIInChI=1S/C24H38O3/c1-2-3-4-6-10-15-22-21(17-18-23(22)25)14-9-7-5-8-12-19-26-24-16-11-13-20-27-24/h7,9,15,17-18,21,24H,2-6,8,10-14,16,19-20H2,1H3
InChIKeyBHTLBZXMOCBHSK-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.30
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

5-(1-Ethoxyethoxymethyl)cyclohex-2-en-1-one
CID 85385459
(5R,6S)-5-(1-ethoxyethoxymethyl)-6-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-one
CID 154720694
(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one
CID 18434198
(2Z,6Z)-5-(oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 20164363
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-1,7,11-trien-6-one
CID 53942215
1-[1-[6-(Oxan-2-yloxy)hexyl]cyclopent-3-en-1-yl]oct-1-en-3-one
CID 54357058
7,11-Dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 54399326
5-(Oxan-2-yloxymethyl)-8-propan-2-ylcyclodeca-2,6-dien-1-one
CID 57072361
3,7,11-Trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 57136765
1,1-Diethoxyethane;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 69770728
(2E,7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 70393863
(2E,7E,11E)-3,7,11-trimethyl-13-(oxan-2-yloxy)trideca-2,7,11-trien-4-one
CID 70413011

Frequently Asked Questions

What is the IUPAC name of 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one?
The IUPAC name of 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one (CID 139625809) is 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one.
What is the SMILES notation for 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one?
The canonical SMILES for 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one is CCCCCCC=C1C(=O)C=CC1CC=CCCCCOC1CCCCO1.
What is the InChIKey of 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one?
The InChIKey is BHTLBZXMOCBHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-6-10-15-22-21(17-18-23(22)25)14-9-7-5-8-12-19-26-24-16-11-13-20-27-24/h7,9,15,17-18,21,24H,2-6,8,10-14,16,19-20H2,1H3.
What are the key properties of 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one?
5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptylidene-4-[7-(oxan-2-yloxy)hept-2-enyl]cyclopent-2-en-1-one is sourced from PubChem (CID 139625809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).