1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one

C18H30O2 — CID 139238754

IUPAC1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCCCCCCC2
InChIInChI=1S/C18H30O2/c1-2-3-14-17-15-12-10-8-6-4-5-7-9-11-13-16(15)18(19)20-17/h17H,2-14H2,1H3
InChIKeyKOQHLPPCGOVJHJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.31
Rot. Bonds3

About 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one

1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one (PubChem CID 139238754) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one.

Molecular Properties

Compound Name1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one
PubChem CID139238754
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one
SMILESCCCCC1OC(=O)C2=C1CCCCCCCCCC2
InChIInChI=1S/C18H30O2/c1-2-3-14-17-15-12-10-8-6-4-5-7-9-11-13-16(15)18(19)20-17/h17H,2-14H2,1H3
InChIKeyKOQHLPPCGOVJHJ-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-Methyl-5-oxo-2-tridecyl-2,5-dihydrofuran-3-carboxylic acid
CID 89841
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Muricadienin
CID 101949818
3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
Epoxymurin-A
CID 5281161
(R)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid
CID 21116528
4-methyl-5-oxo-2-tridecyl-2H-furan-3-carboxylic acid
CID 9927283
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one?
The IUPAC name of 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one (CID 139238754) is 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one.
What is the SMILES notation for 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one?
The canonical SMILES for 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one is CCCCC1OC(=O)C2=C1CCCCCCCCCC2.
What is the InChIKey of 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one?
The InChIKey is KOQHLPPCGOVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-14-17-15-12-10-8-6-4-5-7-9-11-13-16(15)18(19)20-17/h17H,2-14H2,1H3.
What are the key properties of 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one?
1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one has a molecular weight of 278.44 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]furan-3-one is sourced from PubChem (CID 139238754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).