10-O-benzyl 1-O-(8-methylnonyl) decanedioate

C27H44O4 — CID 174534617

IUPAC10-O-benzyl 1-O-(8-methylnonyl) decanedioate
SMILESCC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H44O4/c1-24(2)17-11-6-5-9-16-22-30-26(28)20-14-7-3-4-8-15-21-27(29)31-23-25-18-12-10-13-19-25/h10,12-13,18-19,24H,3-9,11,14-17,20-23H2,1-2H3
InChIKeyRRHJXCWTFFQYIO-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.39
Rot. Bonds19

About 10-O-benzyl 1-O-(8-methylnonyl) decanedioate

10-O-benzyl 1-O-(8-methylnonyl) decanedioate (PubChem CID 174534617) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 10-O-benzyl 1-O-(8-methylnonyl) decanedioate.

Molecular Properties

Compound Name10-O-benzyl 1-O-(8-methylnonyl) decanedioate
PubChem CID174534617
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name10-O-benzyl 1-O-(8-methylnonyl) decanedioate
SMILESCC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H44O4/c1-24(2)17-11-6-5-9-16-22-30-26(28)20-14-7-3-4-8-15-21-27(29)31-23-25-18-12-10-13-19-25/h10,12-13,18-19,24H,3-9,11,14-17,20-23H2,1-2H3
InChIKeyRRHJXCWTFFQYIO-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
CID 163467781
8-methylnonyl 3-phenylpropanoate
CID 129279386
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(18-methylnonadecyl) dodecanedioate
CID 57370184
bis(15-methylhexadecyl) nonanedioate
CID 121388169
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 10-O-benzyl 1-O-(8-methylnonyl) decanedioate?
The IUPAC name of 10-O-benzyl 1-O-(8-methylnonyl) decanedioate (CID 174534617) is 10-O-benzyl 1-O-(8-methylnonyl) decanedioate.
What is the SMILES notation for 10-O-benzyl 1-O-(8-methylnonyl) decanedioate?
The canonical SMILES for 10-O-benzyl 1-O-(8-methylnonyl) decanedioate is CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 10-O-benzyl 1-O-(8-methylnonyl) decanedioate?
The InChIKey is RRHJXCWTFFQYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-24(2)17-11-6-5-9-16-22-30-26(28)20-14-7-3-4-8-15-21-27(29)31-23-25-18-12-10-13-19-25/h10,12-13,18-19,24H,3-9,11,14-17,20-23H2,1-2H3.
What are the key properties of 10-O-benzyl 1-O-(8-methylnonyl) decanedioate?
10-O-benzyl 1-O-(8-methylnonyl) decanedioate has a molecular weight of 432.65 g/mol, XLogP of 7.39, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-benzyl 1-O-(8-methylnonyl) decanedioate is sourced from PubChem (CID 174534617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).