methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate

C21H34O3 — CID 59977342

IUPACmethyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate
SMILESCCCCC[C@H](C)/C=C/C=C\C/C=C\C/C=C\COCC(=O)OC
InChIInChI=1S/C21H34O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8-9,11-12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,11-9-,15-12-,17-14+/t20-/m0/s1
InChIKeyCZUXVHCVEUSWQS-VTNSQPLRSA-N
MW334.50 g/mol
LogP5.40
Rot. Bonds14

About methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate

methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate (PubChem CID 59977342) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate
PubChem CID59977342
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate
SMILESCCCCC[C@H](C)/C=C/C=C\C/C=C\C/C=C\COCC(=O)OC
InChIInChI=1S/C21H34O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8-9,11-12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,11-9-,15-12-,17-14+/t20-/m0/s1
InChIKeyCZUXVHCVEUSWQS-VTNSQPLRSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate with MolForge

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Related Compounds

ethyl (2E,4E)-3,6,10-trimethylundeca-2,4-dienoate
CID 21437610
ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate
CID 21437720
Propan-2-yl 2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 53687749
Ethyl 3,6,10-trimethylundeca-2,4-dienoate
CID 54080121
Ethyl 3,6,13-trimethyltetradeca-2,4-dienoate
CID 54251812
methyl 3-deuterio-2-[(2Z,6E,13E)-3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraenoxy]propanoate
CID 58292419
methyl 2-[(2Z,5Z,10E,12S)-12-methylheptadeca-2,5,10-trien-8-ynoxy]acetate
CID 59977331
propan-2-yl (7S)-2-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 123654534
[(E)-3,7,11,15-tetramethylhexadec-2-enyl] 2-ethoxypropanoate
CID 140367231
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-ethoxypropanoate
CID 140367245
propan-2-yl (2Z,4E)-3,7,11-trimethyl-2-propan-2-yloxydodeca-2,4-dienoate
CID 140994007
[(2Z,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenyl] acetate
CID 20831113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate?
The IUPAC name of methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate (CID 59977342) is methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate.
What is the SMILES notation for methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate?
The canonical SMILES for methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate is CCCCC[C@H](C)/C=C/C=C\C/C=C\C/C=C\COCC(=O)OC.
What is the InChIKey of methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate?
The InChIKey is CZUXVHCVEUSWQS-VTNSQPLRSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-13-16-20(2)17-14-11-9-7-6-8-10-12-15-18-24-19-21(22)23-3/h6,8-9,11-12,14-15,17,20H,4-5,7,10,13,16,18-19H2,1-3H3/b8-6-,11-9-,15-12-,17-14+/t20-/m0/s1.
What are the key properties of methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate?
methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate has a molecular weight of 334.50 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z,5Z,8Z,10E,12S)-12-methylheptadeca-2,5,8,10-tetraenoxy]acetate is sourced from PubChem (CID 59977342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).