1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate

C29H52O4 — CID 91728816

IUPAC1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-14-17-20-25-32-28(30)23-18-15-12-13-16-19-24-29(31)33-26-21-22-27(2)3/h27H,4-16,18-19,21-26H2,1-3H3
InChIKeyHGQYNLJOITYDHI-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.16
Rot. Bonds22

About 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate

1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate (PubChem CID 91728816) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate
PubChem CID91728816
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-14-17-20-25-32-28(30)23-18-15-12-13-16-19-24-29(31)33-26-21-22-27(2)3/h27H,4-16,18-19,21-26H2,1-3H3
InChIKeyHGQYNLJOITYDHI-UHFFFAOYSA-N
XLogP8.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate (CID 91728816) is 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate is CCCCCCCCCCC#CCOC(=O)CCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate?
The InChIKey is HGQYNLJOITYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-4-5-6-7-8-9-10-11-14-17-20-25-32-28(30)23-18-15-12-13-16-19-24-29(31)33-26-21-22-27(2)3/h27H,4-16,18-19,21-26H2,1-3H3.
What are the key properties of 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate?
1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate has a molecular weight of 464.73 g/mol, XLogP of 8.16, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 10-O-tridec-2-ynyl decanedioate is sourced from PubChem (CID 91728816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).