cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one

C16H28O2 — CID 10586941

IUPACcis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
SMILESC=C1CCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1
InChIInChI=1S/C16H28O2/c1-13-10-8-6-4-5-7-9-11-16(17)18-15(3)14(2)12-13/h14-15H,1,4-12H2,2-3H3/t14-,15+/m1/s1
InChIKeyFWJWWLVFUUDKAC-CABCVRRESA-N
MW252.40 g/mol
LogP4.63
Rot. Bonds

About cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one

cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one (PubChem CID 10586941) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one.

Molecular Properties

Compound Namecis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
PubChem CID10586941
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Namecis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one
SMILESC=C1CCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1
InChIInChI=1S/C16H28O2/c1-13-10-8-6-4-5-7-9-11-16(17)18-15(3)14(2)12-13/h14-15H,1,4-12H2,2-3H3/t14-,15+/m1/s1
InChIKeyFWJWWLVFUUDKAC-CABCVRRESA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Rhodinyl acetate
CID 8833
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
Butyloctyl Oleate
CID 71587487
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790
Rhodinyl isobutyrate
CID 71587859
(4R,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443168
(4S,7R)-4-isopropenyl-7-methyloxepan-2-one
CID 443182
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156

Frequently Asked Questions

What is the IUPAC name of cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one?
The IUPAC name of cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one (CID 10586941) is cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one.
What is the SMILES notation for cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one?
The canonical SMILES for cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one is C=C1CCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1.
What is the InChIKey of cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one?
The InChIKey is FWJWWLVFUUDKAC-CABCVRRESA-N. The full InChI is InChI=1S/C16H28O2/c1-13-10-8-6-4-5-7-9-11-16(17)18-15(3)14(2)12-13/h14-15H,1,4-12H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one?
cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one has a molecular weight of 252.40 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(13R,14S)-13,14-dimethyl-11-methylidene-oxacyclotetradecan-2-one is sourced from PubChem (CID 10586941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).