dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate

C39H66O8 — CID 91139950

IUPACdimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
SMILESCOC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C24H38O4.C15H28O4/c1-27-23(25)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24(26)28-2;1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h7-22H2,1-2H3;3-13H2,1-2H3
InChIKeyIPLDWXMXRQJNIF-UHFFFAOYSA-N
MW662.95 g/mol
LogP9.20
Rot. Bonds28

About dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate

dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate (PubChem CID 91139950) has the molecular formula C39H66O8 and a molecular weight of 662.95 g/mol. Its IUPAC name is dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate.

Molecular Properties

Compound Namedimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
PubChem CID91139950
Molecular FormulaC39H66O8
Molecular Weight662.95 g/mol
Exact Mass662.48
IUPAC Namedimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
SMILESCOC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCC(=O)OC
InChIInChI=1S/C24H38O4.C15H28O4/c1-27-23(25)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24(26)28-2;1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h7-22H2,1-2H3;3-13H2,1-2H3
InChIKeyIPLDWXMXRQJNIF-UHFFFAOYSA-N
XLogP9.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.95
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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bis(dimethyl decanedioate);dimethyl hexanedioate
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dimethyl tricosanedioate
CID 12632762
methyl (E)-18-bromononadec-17-en-5,7,15-triynoate
CID 10317438
methyl 12-oxododec-8-ynoate
CID 131858509
methyl 16-cyanohexadecanoate
CID 86171484
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl 8-oxooctadec-9-ynoate
CID 71332554
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate?
The IUPAC name of dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate (CID 91139950) is dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate.
What is the SMILES notation for dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate?
The canonical SMILES for dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate is COC(=O)CCCCCCCCC#CC#CCCCCCCCCC(=O)OC.COC(=O)CCCCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate?
The InChIKey is IPLDWXMXRQJNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C15H28O4/c1-27-23(25)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24(26)28-2;1-18-14(16)12-10-8-6-4-3-5-7-9-11-13-15(17)19-2/h7-22H2,1-2H3;3-13H2,1-2H3.
What are the key properties of dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate?
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate has a molecular weight of 662.95 g/mol, XLogP of 9.20, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate is sourced from PubChem (CID 91139950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).