35-methylhexatriacontan-18-one

C37H74O — CID 154265958

IUPAC35-methylhexatriacontan-18-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(38)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3
InChIKeyXTWFLAGNITUKTJ-UHFFFAOYSA-N
MW535.00 g/mol
LogP13.71
Rot. Bonds33

About 35-methylhexatriacontan-18-one

35-methylhexatriacontan-18-one (PubChem CID 154265958) has the molecular formula C37H74O and a molecular weight of 535.00 g/mol. Its IUPAC name is 35-methylhexatriacontan-18-one.

Molecular Properties

Compound Name35-methylhexatriacontan-18-one
PubChem CID154265958
Molecular FormulaC37H74O
Molecular Weight535.00 g/mol
Exact Mass534.57
IUPAC Name35-methylhexatriacontan-18-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C37H74O/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(38)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3
InChIKeyXTWFLAGNITUKTJ-UHFFFAOYSA-N
XLogP13.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methylundecan-6-one
CID 86122551
2-methyltetradecan-5-one
CID 19931308
2-methyloctane;molecular hydrogen;nonane;nonan-5-one;hydrate
CID 158949814
2,16-dimethylheptadecan-6-one
CID 158111781
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
23-dodecylpentatriacontan-12-one
CID 140659228
2-methylnonadecane;propan-2-one
CID 141405407
N-(7-methyloctyl)-4-oxododecanamide
CID 165096838
pentadecan-8-one
CID 13162

Frequently Asked Questions

What is the IUPAC name of 35-methylhexatriacontan-18-one?
The IUPAC name of 35-methylhexatriacontan-18-one (CID 154265958) is 35-methylhexatriacontan-18-one.
What is the SMILES notation for 35-methylhexatriacontan-18-one?
The canonical SMILES for 35-methylhexatriacontan-18-one is CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 35-methylhexatriacontan-18-one?
The InChIKey is XTWFLAGNITUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-37(38)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-36(2)3/h36H,4-35H2,1-3H3.
What are the key properties of 35-methylhexatriacontan-18-one?
35-methylhexatriacontan-18-one has a molecular weight of 535.00 g/mol, XLogP of 13.71, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 35-methylhexatriacontan-18-one is sourced from PubChem (CID 154265958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).