(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid

C12H18O2 — CID 5383969

IUPAC(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
SMILESCC1=C(/C=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/b7-6+
InChIKeyRCVGWZAQWMJQHG-VOTSOKGWSA-N
MW194.27 g/mol
LogP3.15
Rot. Bonds2

About (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid

(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid (PubChem CID 5383969) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
PubChem CID5383969
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
SMILESCC1=C(/C=C/C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/b7-6+
InChIKeyRCVGWZAQWMJQHG-VOTSOKGWSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
(E)-3-(2,7-dimethylspiro[2.5]oct-7-en-8-yl)prop-2-enoic acid
CID 143530562
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid
CID 158043135
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
CID 123200004
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)-5-tritionona-2,4,6,8-tetraenoic acid
CID 6913160

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid (CID 5383969) is (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid is CC1=C(/C=C/C(=O)O)C(C)(C)CCC1.
What is the InChIKey of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
The InChIKey is RCVGWZAQWMJQHG-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid?
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid is sourced from PubChem (CID 5383969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).