ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate

C21H34O2 — CID 71713852

IUPACethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate
SMILESC/C=C(C)/C=C(C)/C=C(\C)C[C@H](C)C[C@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C21H34O2/c1-8-16(3)12-18(5)14-20(7)15-19(6)13-17(4)10-11-21(22)23-9-2/h8,10-12,14,17,19H,9,13,15H2,1-7H3/b11-10+,16-8+,18-12+,20-14+/t17-,19-/m1/s1
InChIKeyCNOIPIVBURPHOD-CCBJMGNTSA-N
MW318.50 g/mol
LogP6.02
Rot. Bonds9

About ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate

ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate (PubChem CID 71713852) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate
PubChem CID71713852
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nameethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate
SMILESC/C=C(C)/C=C(C)/C=C(\C)C[C@H](C)C[C@H](C)/C=C/C(=O)OCC
InChIInChI=1S/C21H34O2/c1-8-16(3)12-18(5)14-20(7)15-19(6)13-17(4)10-11-21(22)23-9-2/h8,10-12,14,17,19H,9,13,15H2,1-7H3/b11-10+,16-8+,18-12+,20-14+/t17-,19-/m1/s1
InChIKeyCNOIPIVBURPHOD-CCBJMGNTSA-N
XLogP6.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate?
The IUPAC name of ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate (CID 71713852) is ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate.
What is the SMILES notation for ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate?
The canonical SMILES for ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate is C/C=C(C)/C=C(C)/C=C(\C)C[C@H](C)C[C@H](C)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate?
The InChIKey is CNOIPIVBURPHOD-CCBJMGNTSA-N. The full InChI is InChI=1S/C21H34O2/c1-8-16(3)12-18(5)14-20(7)15-19(6)13-17(4)10-11-21(22)23-9-2/h8,10-12,14,17,19H,9,13,15H2,1-7H3/b11-10+,16-8+,18-12+,20-14+/t17-,19-/m1/s1.
What are the key properties of ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate?
ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate has a molecular weight of 318.50 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate is sourced from PubChem (CID 71713852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).