cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one

C18H32O2 — CID 10660421

IUPACcis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
SMILESC=C1CCCCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1
InChIInChI=1S/C18H32O2/c1-15-12-10-8-6-4-5-7-9-11-13-18(19)20-17(3)16(2)14-15/h16-17H,1,4-14H2,2-3H3/t16-,17+/m1/s1
InChIKeyPPTGZZMEUSQCFX-SJORKVTESA-N
MW280.45 g/mol
LogP5.42
Rot. Bonds

About cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one

cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one (PubChem CID 10660421) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one.

Molecular Properties

Compound Namecis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
PubChem CID10660421
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namecis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one
SMILESC=C1CCCCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1
InChIInChI=1S/C18H32O2/c1-15-12-10-8-6-4-5-7-9-11-13-18(19)20-17(3)16(2)14-15/h16-17H,1,4-14H2,2-3H3/t16-,17+/m1/s1
InChIKeyPPTGZZMEUSQCFX-SJORKVTESA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.42
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Rhodinyl propionate
CID 25113548
Rhodinyl butyrate, (+-)-
CID 61093
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Rhodinyl isovalerate
CID 25113547
Rhodinyl butyrate
CID 71587790

Frequently Asked Questions

What is the IUPAC name of cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one?
The IUPAC name of cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one (CID 10660421) is cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one.
What is the SMILES notation for cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one?
The canonical SMILES for cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one is C=C1CCCCCCCCCCC(=O)O[C@@H](C)[C@H](C)C1.
What is the InChIKey of cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one?
The InChIKey is PPTGZZMEUSQCFX-SJORKVTESA-N. The full InChI is InChI=1S/C18H32O2/c1-15-12-10-8-6-4-5-7-9-11-13-18(19)20-17(3)16(2)14-15/h16-17H,1,4-14H2,2-3H3/t16-,17+/m1/s1.
What are the key properties of cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one?
cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one has a molecular weight of 280.45 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(15R,16S)-15,16-dimethyl-13-methylidene-oxacyclohexadecan-2-one is sourced from PubChem (CID 10660421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).