bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate

C31H60O4 — CID 87116956

IUPACbis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C31H60O4/c1-24(2)20-22-34-29(32)19-17-15-13-11-9-10-12-14-16-18-28(26(5)6)30(27(7)8)31(33)35-23-21-25(3)4/h24-28,30H,9-23H2,1-8H3
InChIKeyNRLSFYKTCVAJAR-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.00
Rot. Bonds22

About bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate

bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate (PubChem CID 87116956) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
PubChem CID87116956
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Namebis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C
InChIInChI=1S/C31H60O4/c1-24(2)20-22-34-29(32)19-17-15-13-11-9-10-12-14-16-18-28(26(5)6)30(27(7)8)31(33)35-23-21-25(3)4/h24-28,30H,9-23H2,1-8H3
InChIKeyNRLSFYKTCVAJAR-UHFFFAOYSA-N
XLogP9.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.00
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(3-methylbutyl) 2,3-di(propan-2-yl)hexadecanedioate
CID 87116927
bis(3-methylbutyl) tetradecanedioate
CID 87116358
diethyl 2,3-di(propan-2-yl)tridecanedioate
CID 87116335
dimethyl 2,3-di(propan-2-yl)hexadecanedioate
CID 87116842
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
dipropan-2-yl 2,3-di(propan-2-yl)octadecanedioate
CID 87117585
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate?
The IUPAC name of bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate (CID 87116956) is bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate?
The canonical SMILES for bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate is CC(C)CCOC(=O)CCCCCCCCCCCC(C(C)C)C(C(=O)OCCC(C)C)C(C)C.
What is the InChIKey of bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate?
The InChIKey is NRLSFYKTCVAJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-24(2)20-22-34-29(32)19-17-15-13-11-9-10-12-14-16-18-28(26(5)6)30(27(7)8)31(33)35-23-21-25(3)4/h24-28,30H,9-23H2,1-8H3.
What are the key properties of bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate?
bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.00, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2,3-di(propan-2-yl)pentadecanedioate is sourced from PubChem (CID 87116956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).