5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate

C26H41O5- — CID 140785408

IUPAC5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate
SMILESCCCCCC(CC(C)(CC(C)(CC([O-])CC)C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H41O5/c1-7-9-11-16-21(20-14-12-10-13-15-20)17-25(3,23(28)30-5)19-26(4,24(29)31-6)18-22(27)8-2/h10,12-15,21-22H,7-9,11,16-19H2,1-6H3/q-1
InChIKeyDEQVXASQZPMUHZ-UHFFFAOYSA-N
MW433.61 g/mol
LogP5.02
Rot. Bonds14

About 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate

5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate (PubChem CID 140785408) has the molecular formula C26H41O5- and a molecular weight of 433.61 g/mol. Its IUPAC name is 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate.

Molecular Properties

Compound Name5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate
PubChem CID140785408
Molecular FormulaC26H41O5-
Molecular Weight433.61 g/mol
Exact Mass433.30
IUPAC Name5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate
SMILESCCCCCC(CC(C)(CC(C)(CC([O-])CC)C(=O)OC)C(=O)OC)c1ccccc1
InChIInChI=1S/C26H41O5/c1-7-9-11-16-21(20-14-12-10-13-15-20)17-25(3,23(28)30-5)19-26(4,24(29)31-6)18-22(27)8-2/h10,12-15,21-22H,7-9,11,16-19H2,1-6H3/q-1
InChIKeyDEQVXASQZPMUHZ-UHFFFAOYSA-N
XLogP5.02
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-phenylheptyl hydrogen carbonate
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icosan-10-ylbenzene
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hentriacontan-13-ylbenzene
CID 91306613
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
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4-phenyldodecanoic acid
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CID 143443478

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate?
The IUPAC name of 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate (CID 140785408) is 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate.
What is the SMILES notation for 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate?
The canonical SMILES for 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate is CCCCCC(CC(C)(CC(C)(CC([O-])CC)C(=O)OC)C(=O)OC)c1ccccc1.
What is the InChIKey of 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate?
The InChIKey is DEQVXASQZPMUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41O5/c1-7-9-11-16-21(20-14-12-10-13-15-20)17-25(3,23(28)30-5)19-26(4,24(29)31-6)18-22(27)8-2/h10,12-15,21-22H,7-9,11,16-19H2,1-6H3/q-1.
What are the key properties of 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate?
5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate has a molecular weight of 433.61 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(methoxycarbonyl)-5,7-dimethyl-9-phenyltetradecan-3-olate is sourced from PubChem (CID 140785408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).