1,1'-biphenyl;methyl tetradecanoate

C27H40O2 — CID 175273282

IUPAC1,1'-biphenyl;methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H30O2.C12H10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-14H2,1-2H3;1-10H
InChIKeyMLLXJGLKSUFTOH-UHFFFAOYSA-N
MW396.62 g/mol
LogP8.21
Rot. Bonds13

About 1,1'-biphenyl;methyl tetradecanoate

1,1'-biphenyl;methyl tetradecanoate (PubChem CID 175273282) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1,1'-biphenyl;methyl tetradecanoate.

Molecular Properties

Compound Name1,1'-biphenyl;methyl tetradecanoate
PubChem CID175273282
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1,1'-biphenyl;methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C15H30O2.C12H10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-14H2,1-2H3;1-10H
InChIKeyMLLXJGLKSUFTOH-UHFFFAOYSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
1,1'-biphenyl;heptadecan-9-one
CID 19613965
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;methyl tetradecanoate?
The IUPAC name of 1,1'-biphenyl;methyl tetradecanoate (CID 175273282) is 1,1'-biphenyl;methyl tetradecanoate.
What is the SMILES notation for 1,1'-biphenyl;methyl tetradecanoate?
The canonical SMILES for 1,1'-biphenyl;methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;methyl tetradecanoate?
The InChIKey is MLLXJGLKSUFTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C12H10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3-14H2,1-2H3;1-10H.
What are the key properties of 1,1'-biphenyl;methyl tetradecanoate?
1,1'-biphenyl;methyl tetradecanoate has a molecular weight of 396.62 g/mol, XLogP of 8.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;methyl tetradecanoate is sourced from PubChem (CID 175273282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).