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

C23H34O3 — CID 12799138

IUPAC1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)CO)C(C)(C)CCC1
InChIInChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-14-23(21,5)6)9-7-10-18(2)15-22(25)26-20(4)16-24/h7,9-10,12-13,15,20,24H,8,11,14,16H2,1-6H3/b10-7+,13-12+,17-9+,18-15+
InChIKeyKNQWBBWIZWBQTK-XNJDZTGNSA-N
MW358.52 g/mol
LogP5.44
Rot. Bonds7

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

1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 12799138) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID12799138
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)CO)C(C)(C)CCC1
InChIInChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-14-23(21,5)6)9-7-10-18(2)15-22(25)26-20(4)16-24/h7,9-10,12-13,15,20,24H,8,11,14,16H2,1-6H3/b10-7+,13-12+,17-9+,18-15+
InChIKeyKNQWBBWIZWBQTK-XNJDZTGNSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 12799138) is 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OC(C)CO)C(C)(C)CCC1.
What is the InChIKey of 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is KNQWBBWIZWBQTK-XNJDZTGNSA-N. The full InChI is InChI=1S/C23H34O3/c1-17(12-13-21-19(3)11-8-14-23(21,5)6)9-7-10-18(2)15-22(25)26-20(4)16-24/h7,9-10,12-13,15,20,24H,8,11,14,16H2,1-6H3/b10-7+,13-12+,17-9+,18-15+.
What are the key properties of 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 358.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 12799138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).