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

C30H58O4 — CID 89462582

IUPACbis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCC(C(=O)OCCC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-24(2)19-22-33-28(31)18-16-14-12-10-9-11-13-15-17-21-30(26(5)6,27(7)8)29(32)34-23-20-25(3)4/h24-27H,9-23H2,1-8H3
InChIKeyAVYDZIUQPPEQDT-UHFFFAOYSA-N
MW482.79 g/mol
LogP8.75
Rot. Bonds21

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

bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate (PubChem CID 89462582) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate
PubChem CID89462582
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namebis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate
SMILESCC(C)CCOC(=O)CCCCCCCCCCCC(C(=O)OCCC(C)C)(C(C)C)C(C)C
InChIInChI=1S/C30H58O4/c1-24(2)19-22-33-28(31)18-16-14-12-10-9-11-13-15-17-21-30(26(5)6,27(7)8)29(32)34-23-20-25(3)4/h24-27H,9-23H2,1-8H3
InChIKeyAVYDZIUQPPEQDT-UHFFFAOYSA-N
XLogP8.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 58.75
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) tetradecanedioate
CID 87116358
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
bis(4-methylpentyl) heptadecanedioate
CID 87117081
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate?
The IUPAC name of bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate (CID 89462582) is bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate?
The canonical SMILES for bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate is CC(C)CCOC(=O)CCCCCCCCCCCC(C(=O)OCCC(C)C)(C(C)C)C(C)C.
What is the InChIKey of bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate?
The InChIKey is AVYDZIUQPPEQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-24(2)19-22-33-28(31)18-16-14-12-10-9-11-13-15-17-21-30(26(5)6,27(7)8)29(32)34-23-20-25(3)4/h24-27H,9-23H2,1-8H3.
What are the key properties of bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate?
bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate has a molecular weight of 482.79 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2,2-di(propan-2-yl)tetradecanedioate is sourced from PubChem (CID 89462582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).