dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate

C19H30O5 — CID 134944864

IUPACdimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)[C@H](O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H30O5/c1-7-15(12-16(18(21)23-5)19(22)24-6)17(20)11-14(4)10-8-9-13(2)3/h7,9,11,15-17,20H,1,8,10,12H2,2-6H3/b14-11+/t15?,17-/m1/s1
InChIKeyKXVDFDXINBZLRZ-SIUIXJKWSA-N
MW338.44 g/mol
LogP3.19
Rot. Bonds10

About dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate

dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate (PubChem CID 134944864) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate
PubChem CID134944864
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Namedimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate
SMILESC=CC(CC(C(=O)OC)C(=O)OC)[C@H](O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C19H30O5/c1-7-15(12-16(18(21)23-5)19(22)24-6)17(20)11-14(4)10-8-9-13(2)3/h7,9,11,15-17,20H,1,8,10,12H2,2-6H3/b14-11+/t15?,17-/m1/s1
InChIKeyKXVDFDXINBZLRZ-SIUIXJKWSA-N
XLogP3.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

AB023
CID 6474366
Strevertene A
CID 10721965
(4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoic acid
CID 46231262
11-dehydro-TXB3
CID 16061115
11-Dehydro-2,3-dinor-txb2
CID 35024530
Etnangien
CID 25129429
methyl (4E,6S,8E,10E,12E,14E,16E,18E,20R,21R)-6,20-dihydroxy-5,18-dimethyl-21-[(2S,4R,8S,10Z,12E,15S,16R,17S,18S,19R,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,17,19-trimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]docosa-4,8,10,12,14,16,18-heptaenoate
CID 46231263
(8E,10E,14E,16R,17R)-6,16-dihydroxy-4,14-dimethyl-17-[(2S,4R,8S,10Z,12E,15S,16S,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]octadeca-8,10,14-trienoic acid
CID 145998426
Phomenoic acid
CID 6439664
CID 16736882
CID 16736882
Cubensic acid
CID 11606134
Paenimacrolidin
CID 46235501

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate (CID 134944864) is dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate is C=CC(CC(C(=O)OC)C(=O)OC)[C@H](O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate?
The InChIKey is KXVDFDXINBZLRZ-SIUIXJKWSA-N. The full InChI is InChI=1S/C19H30O5/c1-7-15(12-16(18(21)23-5)19(22)24-6)17(20)11-14(4)10-8-9-13(2)3/h7,9,11,15-17,20H,1,8,10,12H2,2-6H3/b14-11+/t15?,17-/m1/s1.
What are the key properties of dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate?
dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate has a molecular weight of 338.44 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3S,4E)-2-ethenyl-3-hydroxy-5,9-dimethyldeca-4,8-dienyl]propanedioate is sourced from PubChem (CID 134944864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).