(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid

C18H22O2 — CID 101179373

IUPAC(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
SMILESCC1=C(/C=C/C#C/C=C/C=C\C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C18H22O2/c1-15-11-10-14-18(2,3)16(15)12-8-6-4-5-7-9-13-17(19)20/h5,7-9,12-13H,10-11,14H2,1-3H3,(H,19,20)/b7-5+,12-8+,13-9-
InChIKeyNQXAXHNXDRSPGD-ADYOKBENSA-N
MW270.37 g/mol
LogP4.27
Rot. Bonds3

About (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid

(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid (PubChem CID 101179373) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid.

Molecular Properties

Compound Name(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
PubChem CID101179373
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
SMILESCC1=C(/C=C/C#C/C=C/C=C\C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C18H22O2/c1-15-11-10-14-18(2,3)16(15)12-8-6-4-5-7-9-13-17(19)20/h5,7-9,12-13H,10-11,14H2,1-3H3,(H,19,20)/b7-5+,12-8+,13-9-
InChIKeyNQXAXHNXDRSPGD-ADYOKBENSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 11048275
sodium;(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydride
CID 174585390
(Z,4Z)-3-methyl-4-[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienylidene]pent-2-enedioic acid
CID 6450847
3-ethyl-5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylic acid
CID 88523105
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid?
The IUPAC name of (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid (CID 101179373) is (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid.
What is the SMILES notation for (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid?
The canonical SMILES for (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid is CC1=C(/C=C/C#C/C=C/C=C\C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid?
The InChIKey is NQXAXHNXDRSPGD-ADYOKBENSA-N. The full InChI is InChI=1S/C18H22O2/c1-15-11-10-14-18(2,3)16(15)12-8-6-4-5-7-9-13-17(19)20/h5,7-9,12-13H,10-11,14H2,1-3H3,(H,19,20)/b7-5+,12-8+,13-9-.
What are the key properties of (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid?
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid has a molecular weight of 270.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid is sourced from PubChem (CID 101179373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).