bis(6-methylheptyl) 2-cyclohexylbutanedioate

C26H48O4 — CID 174469557

IUPACbis(6-methylheptyl) 2-cyclohexylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCCC1
InChIInChI=1S/C26H48O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyNGOOYQPTJKJFHK-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.09
Rot. Bonds16

About bis(6-methylheptyl) 2-cyclohexylbutanedioate

bis(6-methylheptyl) 2-cyclohexylbutanedioate (PubChem CID 174469557) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is bis(6-methylheptyl) 2-cyclohexylbutanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2-cyclohexylbutanedioate
PubChem CID174469557
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namebis(6-methylheptyl) 2-cyclohexylbutanedioate
SMILESCC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCCC1
InChIInChI=1S/C26H48O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyNGOOYQPTJKJFHK-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.09
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

bis(6-methylheptyl) 2-cyclopentylbutanedioate
CID 174958515
bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
CID 141183433
1-O-ethyl 3-O-(6-methylheptyl) 2-cyclopentylpropanedioate
CID 174749012
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
bis(7-methyloctyl) 2-hydroxybutanedioate
CID 89400696
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
bis(6-methylheptyl) propanedioate
CID 141192474
(2S)-2-cyclohexyl-4-[4-[(2-methylpropan-2-yl)oxy]butoxy]-4-oxobutanoic acid
CID 142709506
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
CID 140520789
6-methylheptyl 2-hydroxyacetate
CID 139509874

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2-cyclohexylbutanedioate?
The IUPAC name of bis(6-methylheptyl) 2-cyclohexylbutanedioate (CID 174469557) is bis(6-methylheptyl) 2-cyclohexylbutanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2-cyclohexylbutanedioate?
The canonical SMILES for bis(6-methylheptyl) 2-cyclohexylbutanedioate is CC(C)CCCCCOC(=O)CC(C(=O)OCCCCCC(C)C)C1CCCCC1.
What is the InChIKey of bis(6-methylheptyl) 2-cyclohexylbutanedioate?
The InChIKey is NGOOYQPTJKJFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-21(2)14-8-6-12-18-29-25(27)20-24(23-16-10-5-11-17-23)26(28)30-19-13-7-9-15-22(3)4/h21-24H,5-20H2,1-4H3.
What are the key properties of bis(6-methylheptyl) 2-cyclohexylbutanedioate?
bis(6-methylheptyl) 2-cyclohexylbutanedioate has a molecular weight of 424.67 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2-cyclohexylbutanedioate is sourced from PubChem (CID 174469557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).