ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate

C22H34O3 — CID 57326421

IUPACethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
SMILESCCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C22H34O3/c1-7-25-21(24)15-17(3)10-8-9-16(2)11-12-19-18(4)20(23)13-14-22(19,5)6/h8-12,17,20,23H,7,13-15H2,1-6H3/b10-8+,12-11+,16-9-/t17-,20?/m1/s1
InChIKeyRZODBTMERRWEHX-LRGVPLLMSA-N
MW346.51 g/mol
LogP5.13
Rot. Bonds7

About ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate

ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate (PubChem CID 57326421) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate.

Molecular Properties

Compound Nameethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
PubChem CID57326421
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Nameethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate
SMILESCCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C1=C(C)C(O)CCC1(C)C
InChIInChI=1S/C22H34O3/c1-7-25-21(24)15-17(3)10-8-9-16(2)11-12-19-18(4)20(23)13-14-22(19,5)6/h8-12,17,20,23H,7,13-15H2,1-6H3/b10-8+,12-11+,16-9-/t17-,20?/m1/s1
InChIKeyRZODBTMERRWEHX-LRGVPLLMSA-N
XLogP5.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CID 6029647
(2Z,4E,6E,8E)-9-[(3S)-3-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenal
CID 177476454
11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal
CID 145089385
3-[(1E,3E,5E,7E,9E)-11-amino-3,7-dimethylundeca-1,3,5,7,9-pentaenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 121373952
acetyl (3S,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
CID 134521574
ethyl (3S,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
CID 135132911
ethyl (3R,4E,6Z,8E)-3,7,10-trimethylundeca-4,6,8-trienoate
CID 135133622
(2E,4E,6E)-7-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-methylhepta-2,4,6-trienenitrile
CID 121374047
S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
CID 11422233
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoyl chloride
CID 89234126
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-7-methyl-3-(trideuteriomethyl)nona-2,4,6,8-tetraenoic acid
CID 71749324
(1R)-3-[(1E,3E,5Z,7E,9E)-9-hydroxyimino-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 10925107

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate?
The IUPAC name of ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate (CID 57326421) is ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate.
What is the SMILES notation for ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate?
The canonical SMILES for ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate is CCOC(=O)C[C@H](C)/C=C/C=C(C)\C=C\C1=C(C)C(O)CCC1(C)C.
What is the InChIKey of ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate?
The InChIKey is RZODBTMERRWEHX-LRGVPLLMSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-25-21(24)15-17(3)10-8-9-16(2)11-12-19-18(4)20(23)13-14-22(19,5)6/h8-12,17,20,23H,7,13-15H2,1-6H3/b10-8+,12-11+,16-9-/t17-,20?/m1/s1.
What are the key properties of ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate?
ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate has a molecular weight of 346.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-4,6,8-trienoate is sourced from PubChem (CID 57326421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).