dimethyl 2-oct-1-enylbutanedioate

C14H24O4 — CID 57260825

IUPACdimethyl 2-oct-1-enylbutanedioate
SMILESCCCCCCC=CC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-9-10-12(14(16)18-3)11-13(15)17-2/h9-10,12H,4-8,11H2,1-3H3
InChIKeyVDPPIMSIYQEATO-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.87
Rot. Bonds9

About dimethyl 2-oct-1-enylbutanedioate

dimethyl 2-oct-1-enylbutanedioate (PubChem CID 57260825) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2-oct-1-enylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-oct-1-enylbutanedioate
PubChem CID57260825
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl 2-oct-1-enylbutanedioate
SMILESCCCCCCC=CC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-4-5-6-7-8-9-10-12(14(16)18-3)11-13(15)17-2/h9-10,12H,4-8,11H2,1-3H3
InChIKeyVDPPIMSIYQEATO-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.87
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'}

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Related Compounds

3-methoxycarbonyltridec-4-enoic acid
CID 166068846
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
4-O-methyl 1-O-(1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl) 2-octadec-1-enylbutanedioate
CID 70574285
3-tetradecoxycarbonylpentadec-4-enoate
CID 71328748
trimethyl (2R,3R)-3-[(E)-non-1-enyl]decane-1,2,10-tricarboxylate
CID 102144807
3-hexadecoxycarbonylpentadec-4-enoic acid
CID 165047726
3-hexadecoxycarbonylhenicos-4-enoic acid
CID 57356208
3-octadecoxycarbonylundec-4-enoic acid
CID 173292153
methyl (E)-3-methylnon-4-enoate
CID 14170346
ethyl 3-sulfanyldec-4-enoate
CID 54509011
ethyl (E)-3-methoxydec-4-enoate
CID 139473477
methyl (E)-3-hydroxydodec-5-enoate
CID 15089809

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-oct-1-enylbutanedioate?
The IUPAC name of dimethyl 2-oct-1-enylbutanedioate (CID 57260825) is dimethyl 2-oct-1-enylbutanedioate.
What is the SMILES notation for dimethyl 2-oct-1-enylbutanedioate?
The canonical SMILES for dimethyl 2-oct-1-enylbutanedioate is CCCCCCC=CC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-oct-1-enylbutanedioate?
The InChIKey is VDPPIMSIYQEATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-5-6-7-8-9-10-12(14(16)18-3)11-13(15)17-2/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of dimethyl 2-oct-1-enylbutanedioate?
dimethyl 2-oct-1-enylbutanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-oct-1-enylbutanedioate is sourced from PubChem (CID 57260825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).