bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate

C32H62O4 — CID 87116847

IUPACbis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCC(CCC(=O)OCCCCC(C)C)C(C)C
InChIInChI=1S/C32H62O4/c1-27(2)19-15-17-25-35-31(33)22-14-12-10-8-7-9-11-13-21-30(29(5)6)23-24-32(34)36-26-18-16-20-28(3)4/h27-30H,7-26H2,1-6H3
InChIKeyHPDIDCOUTTWTPS-UHFFFAOYSA-N
MW510.84 g/mol
LogP9.68
Rot. Bonds25

About bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate

bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate (PubChem CID 87116847) has the molecular formula C32H62O4 and a molecular weight of 510.84 g/mol. Its IUPAC name is bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
PubChem CID87116847
Molecular FormulaC32H62O4
Molecular Weight510.84 g/mol
Exact Mass510.46
IUPAC Namebis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCC(CCC(=O)OCCCCC(C)C)C(C)C
InChIInChI=1S/C32H62O4/c1-27(2)19-15-17-25-35-31(33)22-14-12-10-8-7-9-11-13-21-30(29(5)6)23-24-32(34)36-26-18-16-20-28(3)4/h27-30H,7-26H2,1-6H3
InChIKeyHPDIDCOUTTWTPS-UHFFFAOYSA-N
XLogP9.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 59.68
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(5-methylhexyl) 3-propan-2-ylicosanedioate
CID 87117200
bis(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
14-methylpentadecyl 9-methyldecanoate
CID 139914480
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate?
The IUPAC name of bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate (CID 87116847) is bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate.
What is the SMILES notation for bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate?
The canonical SMILES for bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate is CC(C)CCCCOC(=O)CCCCCCCCCCC(CCC(=O)OCCCCC(C)C)C(C)C.
What is the InChIKey of bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate?
The InChIKey is HPDIDCOUTTWTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O4/c1-27(2)19-15-17-25-35-31(33)22-14-12-10-8-7-9-11-13-21-30(29(5)6)23-24-32(34)36-26-18-16-20-28(3)4/h27-30H,7-26H2,1-6H3.
What are the key properties of bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate?
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate has a molecular weight of 510.84 g/mol, XLogP of 9.68, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate is sourced from PubChem (CID 87116847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).