ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate

C22H34O2 — CID 71316257

IUPACethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCCOC(=O)CC(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H34O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,18H,7,9,12,15-16H2,1-6H3/b11-8+,14-13+,17-10+
InChIKeySXBLPRXQEOZCQE-LGJRBZCISA-N
MW330.51 g/mol
LogP6.16
Rot. Bonds7

About ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate

ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (PubChem CID 71316257) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.

Molecular Properties

Compound Nameethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
PubChem CID71316257
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Nameethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCCOC(=O)CC(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C22H34O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,18H,7,9,12,15-16H2,1-6H3/b11-8+,14-13+,17-10+
InChIKeySXBLPRXQEOZCQE-LGJRBZCISA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The IUPAC name of ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (CID 71316257) is ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.
What is the SMILES notation for ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The canonical SMILES for ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is CCOC(=O)CC(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The InChIKey is SXBLPRXQEOZCQE-LGJRBZCISA-N. The full InChI is InChI=1S/C22H34O2/c1-7-24-21(23)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,18H,7,9,12,15-16H2,1-6H3/b11-8+,14-13+,17-10+.
What are the key properties of ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate has a molecular weight of 330.51 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is sourced from PubChem (CID 71316257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).