methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate

C17H30O3 — CID 134887141

IUPACmethyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
SMILESC=CCCCCCCCC[C@H](O)[C@H](/C=C\C)C(=O)OC
InChIInChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-14-16(18)15(13-5-2)17(19)20-3/h4-5,13,15-16,18H,1,6-12,14H2,2-3H3/b13-5-/t15-,16-/m0/s1
InChIKeyLHKXYAIDGUAJJT-WYMQAPTCSA-N
MW282.42 g/mol
LogP4.02
Rot. Bonds12

About methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate

methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate (PubChem CID 134887141) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
PubChem CID134887141
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
SMILESC=CCCCCCCCC[C@H](O)[C@H](/C=C\C)C(=O)OC
InChIInChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-14-16(18)15(13-5-2)17(19)20-3/h4-5,13,15-16,18H,1,6-12,14H2,2-3H3/b13-5-/t15-,16-/m0/s1
InChIKeyLHKXYAIDGUAJJT-WYMQAPTCSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
dec-9-ene-2,3-diol
CID 107008756
ethyl 3-hydroxy-2-[(E)-prop-1-enyl]tetradec-13-ynoate
CID 134887400
3-methoxy-2,2-dimethylundec-10-en-4-ol
CID 107008716
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
methyl 3-hept-6-enylsulfanyl-2-methylpropanoate
CID 107005995
methyl (2S)-2-methoxy-12-methyloctadec-17-en-5-ynoate
CID 11809857
methyl (2S)-2-hydroxy-2-pent-4-enoxyacetate
CID 101037697
methyl 2-hydroxynon-7-enoate
CID 174951133

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate (CID 134887141) is methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate is C=CCCCCCCCC[C@H](O)[C@H](/C=C\C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate?
The InChIKey is LHKXYAIDGUAJJT-WYMQAPTCSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-6-7-8-9-10-11-12-14-16(18)15(13-5-2)17(19)20-3/h4-5,13,15-16,18H,1,6-12,14H2,2-3H3/b13-5-/t15-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate?
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate is sourced from PubChem (CID 134887141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).