ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate

C22H34O2 — CID 13368540

IUPACethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C(=C(C)C)C(C)(C)CC
InChIInChI=1S/C22H34O2/c1-9-22(7,8)20(17(3)4)15-14-18(5)12-11-13-19(6)16-21(23)24-10-2/h11-16H,9-10H2,1-8H3/b13-11+,15-14+,18-12+,19-16-
InChIKeyYTCGLKSGXFGFBD-SNCPVZDWSA-N
MW330.51 g/mol
LogP6.33
Rot. Bonds8

About ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate

ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate (PubChem CID 13368540) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate
PubChem CID13368540
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Nameethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C(=C(C)C)C(C)(C)CC
InChIInChI=1S/C22H34O2/c1-9-22(7,8)20(17(3)4)15-14-18(5)12-11-13-19(6)16-21(23)24-10-2/h11-16H,9-10H2,1-8H3/b13-11+,15-14+,18-12+,19-16-
InChIKeyYTCGLKSGXFGFBD-SNCPVZDWSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.33
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'}

Analyze ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate with MolForge

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Related Compounds

3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoic acid
CID 54362744
ethyl (2E,4E,6E)-8-acetyloxy-3,7-dimethylocta-2,4,6-trienoate
CID 135037044
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
ethyl (4E)-3,7-dimethyl-9-(3,4,5-trimethylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 131710955
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(5-methylthiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 12875239
ethyl (8Z)-3,7-dimethyl-9-(3,4,5-tribromothiophen-2-yl)nona-2,4,6,8-tetraenoate
CID 173437973
diethyl 2,6,11,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 123615733
ethyl (2E,4E)-5-methyl-6-oxohexa-2,4-dienoate
CID 15397000
(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7,11,11-tetramethyl-10-propan-2-ylidenetetradeca-2,4,6,8-tetraenamide
CID 145097731
ethyl 7-(hydroxymethyl)-3,11-dimethyldodeca-2,4,6,10-tetraenoate
CID 139677992
ethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,3,3-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10853756
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate (CID 13368540) is ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)\C=C\C=C(C)\C=C\C(=C(C)C)C(C)(C)CC.
What is the InChIKey of ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate?
The InChIKey is YTCGLKSGXFGFBD-SNCPVZDWSA-N. The full InChI is InChI=1S/C22H34O2/c1-9-22(7,8)20(17(3)4)15-14-18(5)12-11-13-19(6)16-21(23)24-10-2/h11-16H,9-10H2,1-8H3/b13-11+,15-14+,18-12+,19-16-.
What are the key properties of ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate?
ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate has a molecular weight of 330.51 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6E,8E)-3,7,11,11-tetramethyl-10-propan-2-ylidenetrideca-2,4,6,8-tetraenoate is sourced from PubChem (CID 13368540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).