bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate

C32H62O4 — CID 175283951

IUPACbis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
SMILESCCC(CC)CC(C(=O)OCCCCCC(C)C)C(CC(CC)CC)C(=O)OCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-9-27(10-2)23-29(31(33)35-21-17-13-15-19-25(5)6)30(24-28(11-3)12-4)32(34)36-22-18-14-16-20-26(7)8/h25-30H,9-24H2,1-8H3
InChIKeyGDQQBEKGVVQHAG-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.39
Rot. Bonds23

About bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate

bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate (PubChem CID 175283951) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
PubChem CID175283951
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate
SMILESCCC(CC)CC(C(=O)OCCCCCC(C)C)C(CC(CC)CC)C(=O)OCCCCCC(C)C
InChIInChI=1S/C32H62O4/c1-9-27(10-2)23-29(31(33)35-21-17-13-15-19-25(5)6)30(24-28(11-3)12-4)32(34)36-22-18-14-16-20-26(7)8/h25-30H,9-24H2,1-8H3
InChIKeyGDQQBEKGVVQHAG-UHFFFAOYSA-N
XLogP9.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.39
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

bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
tetrakis(10-methylundecyl) hexane-1,2,4,5-tetracarboxylate
CID 141394509
2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
2-(2-ethylbutyl)-12-methyltridecanoic acid
CID 141197707
bis(5-methylhexyl) 3-ethyltridecanedioate
CID 87116784
bis(6-methylheptyl) 4-ethyltridecanedioate
CID 87116324
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate?
The IUPAC name of bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate (CID 175283951) is bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate?
The canonical SMILES for bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate is CCC(CC)CC(C(=O)OCCCCCC(C)C)C(CC(CC)CC)C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate?
The InChIKey is GDQQBEKGVVQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-9-27(10-2)23-29(31(33)35-21-17-13-15-19-25(5)6)30(24-28(11-3)12-4)32(34)36-22-18-14-16-20-26(7)8/h25-30H,9-24H2,1-8H3.
What are the key properties of bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate?
bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.39, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2,3-bis(2-ethylbutyl)butanedioate is sourced from PubChem (CID 175283951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).