(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione

C18H30O3 — CID 101244096

IUPAC(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione
SMILESCCCCCC1/C=C\C(=O)CCCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3/b15-14-
InChIKeySSQZBGJHGPTSLK-PFONDFGASA-N
MW294.43 g/mol
LogP4.74
Rot. Bonds4

About (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione

(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione (PubChem CID 101244096) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione.

Molecular Properties

Compound Name(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione
PubChem CID101244096
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione
SMILESCCCCCC1/C=C\C(=O)CCCCCCCCC(=O)O1
InChIInChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3/b15-14-
InChIKeySSQZBGJHGPTSLK-PFONDFGASA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
2-Hexenyl octanoate, (E)-
CID 5365136
5-hexylfuran-2(5H)-one
CID 102833
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
12(13)Ep-9-KODE
CID 5283007
9,10-Epoxy-13-oxo-11-octadecenoic acid
CID 5283017
Mueggelone
CID 10266359
Muricadienin
CID 101949818
MKN-003a
CID 11075054
(8R,16R)-(-)-pyrenophorin
CID 11109605
(3Z,11Z)-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
CID 6438429

Frequently Asked Questions

What is the IUPAC name of (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione?
The IUPAC name of (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione (CID 101244096) is (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione.
What is the SMILES notation for (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione?
The canonical SMILES for (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione is CCCCCC1/C=C\C(=O)CCCCCCCCC(=O)O1.
What is the InChIKey of (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione?
The InChIKey is SSQZBGJHGPTSLK-PFONDFGASA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3/b15-14-.
What are the key properties of (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione?
(12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione has a molecular weight of 294.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione is sourced from PubChem (CID 101244096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).