bis(octadec-9-enyl) 2-methylidenebutanedioate

C41H74O4 — CID 54504227

IUPACbis(octadec-9-enyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H74O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,3-17,22-38H2,1-2H3
InChIKeyYEONZNBRDZSRPP-UHFFFAOYSA-N
MW631.04 g/mol
LogP13.09
Rot. Bonds35

About bis(octadec-9-enyl) 2-methylidenebutanedioate

bis(octadec-9-enyl) 2-methylidenebutanedioate (PubChem CID 54504227) has the molecular formula C41H74O4 and a molecular weight of 631.04 g/mol. Its IUPAC name is bis(octadec-9-enyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(octadec-9-enyl) 2-methylidenebutanedioate
PubChem CID54504227
Molecular FormulaC41H74O4
Molecular Weight631.04 g/mol
Exact Mass630.56
IUPAC Namebis(octadec-9-enyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H74O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,3-17,22-38H2,1-2H3
InChIKeyYEONZNBRDZSRPP-UHFFFAOYSA-N
XLogP13.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.04
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dipentyl 2-methylidenebutanedioate
CID 18618577
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
[(Z)-octadec-9-enyl] 2-methylprop-2-enoate
CID 6436390
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
[(E)-hexadec-5-enyl] propanoate
CID 23434883

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enyl) 2-methylidenebutanedioate?
The IUPAC name of bis(octadec-9-enyl) 2-methylidenebutanedioate (CID 54504227) is bis(octadec-9-enyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(octadec-9-enyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(octadec-9-enyl) 2-methylidenebutanedioate is C=C(CC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of bis(octadec-9-enyl) 2-methylidenebutanedioate?
The InChIKey is YEONZNBRDZSRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,3-17,22-38H2,1-2H3.
What are the key properties of bis(octadec-9-enyl) 2-methylidenebutanedioate?
bis(octadec-9-enyl) 2-methylidenebutanedioate has a molecular weight of 631.04 g/mol, XLogP of 13.09, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enyl) 2-methylidenebutanedioate is sourced from PubChem (CID 54504227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).