bis(14-methylpentadecyl) oxalate

C34H66O4 — CID 88541014

IUPACbis(14-methylpentadecyl) oxalate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O4/c1-31(2)27-23-19-15-11-7-5-9-13-17-21-25-29-37-33(35)34(36)38-30-26-22-18-14-10-6-8-12-16-20-24-28-32(3)4/h31-32H,5-30H2,1-4H3
InChIKeyVENYINYNSMTCAL-UHFFFAOYSA-N
MW538.90 g/mol
LogP10.75
Rot. Bonds28

About bis(14-methylpentadecyl) oxalate

bis(14-methylpentadecyl) oxalate (PubChem CID 88541014) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is bis(14-methylpentadecyl) oxalate.

Molecular Properties

Compound Namebis(14-methylpentadecyl) oxalate
PubChem CID88541014
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Namebis(14-methylpentadecyl) oxalate
SMILESCC(C)CCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C34H66O4/c1-31(2)27-23-19-15-11-7-5-9-13-17-21-25-29-37-33(35)34(36)38-30-26-22-18-14-10-6-8-12-16-20-24-28-32(3)4/h31-32H,5-30H2,1-4H3
InChIKeyVENYINYNSMTCAL-UHFFFAOYSA-N
XLogP10.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylpentyl) oxalate
CID 6420411
bis(8-methylnonyl) carbonate
CID 23302119
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
8-methylnonyl propan-2-yl carbonate
CID 174595196
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(6-methylheptyl) propanedioate
CID 141192474
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
3-(6-methylheptoxycarbonyl)-2-methylidenebut-3-enoic acid
CID 139747803
8-methylnonyl 2-[2-(8-methylnonoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 165388741
bis(6-methylheptyl) undecanedioate
CID 141305471

Frequently Asked Questions

What is the IUPAC name of bis(14-methylpentadecyl) oxalate?
The IUPAC name of bis(14-methylpentadecyl) oxalate (CID 88541014) is bis(14-methylpentadecyl) oxalate.
What is the SMILES notation for bis(14-methylpentadecyl) oxalate?
The canonical SMILES for bis(14-methylpentadecyl) oxalate is CC(C)CCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(14-methylpentadecyl) oxalate?
The InChIKey is VENYINYNSMTCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-31(2)27-23-19-15-11-7-5-9-13-17-21-25-29-37-33(35)34(36)38-30-26-22-18-14-10-6-8-12-16-20-24-28-32(3)4/h31-32H,5-30H2,1-4H3.
What are the key properties of bis(14-methylpentadecyl) oxalate?
bis(14-methylpentadecyl) oxalate has a molecular weight of 538.90 g/mol, XLogP of 10.75, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(14-methylpentadecyl) oxalate is sourced from PubChem (CID 88541014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).