dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate

C17H30O5 — CID 134900426

IUPACdimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate
SMILESCCCCCCCCC(O)/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O5/c1-4-5-6-7-8-9-11-14(18)12-10-13-15(16(19)21-2)17(20)22-3/h10,12,14-15,18H,4-9,11,13H2,1-3H3/b12-10-
InChIKeyBHXMPRRRGYZKRB-BENRWUELSA-N
MW314.42 g/mol
LogP3.01
Rot. Bonds12

About dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate

dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate (PubChem CID 134900426) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate
PubChem CID134900426
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namedimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate
SMILESCCCCCCCCC(O)/C=C\CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O5/c1-4-5-6-7-8-9-11-14(18)12-10-13-15(16(19)21-2)17(20)22-3/h10,12,14-15,18H,4-9,11,13H2,1-3H3/b12-10-
InChIKeyBHXMPRRRGYZKRB-BENRWUELSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Seimatopolide B
CID 57409556
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
CID 46937061
Woodylide A
CID 71720654
Cytospolide E
CID 102458903
ethyl (Z,3R,6S)-3-butoxy-6-hydroxyundec-4-enoate
CID 53326521
Woodylide B
CID 71665572
(2R,4S,5R,6E,8S)-2-heptyl-4,5,8-trihydroxy-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 49788509
Cytospolide F
CID 53307440
Cytospolide I
CID 53307522
Cytospolide J
CID 53307523
Cytospolide K
CID 53307524
Cytospolide L
CID 53307525

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate (CID 134900426) is dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate is CCCCCCCCC(O)/C=C\CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate?
The InChIKey is BHXMPRRRGYZKRB-BENRWUELSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-5-6-7-8-9-11-14(18)12-10-13-15(16(19)21-2)17(20)22-3/h10,12,14-15,18H,4-9,11,13H2,1-3H3/b12-10-.
What are the key properties of dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate?
dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate has a molecular weight of 314.42 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-hydroxydodec-2-enyl]propanedioate is sourced from PubChem (CID 134900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).