6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid

C18H29NO4 — CID 3108058

IUPAC6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CC1C=C(C)C(C)C(C(=O)OCCN(C)C)C1C(=O)O
InChIInChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(16(14)17(20)21)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)
InChIKeyDBWBOVQNOJBGMP-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.59
Rot. Bonds6

About 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid

6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 3108058) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID3108058
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CC1C=C(C)C(C)C(C(=O)OCCN(C)C)C1C(=O)O
InChIInChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(16(14)17(20)21)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21)
InChIKeyDBWBOVQNOJBGMP-UHFFFAOYSA-N
XLogP2.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(Dimethylamino)ethyl]oxycarbonyl}-7,7-dimethylbicyclo[4.4.0]dec-1(6)-ene-3-carboxylic acid
CID 3108057
4-Cyclohexene-1,2-dicarboxylic acid, 3,5-dimethyl-, 2-(2-dimethylamino)ethyl ester
CID 547412
6-((2-(Dimethylammonio)ethoxy)carbonyl)-3,5-dimethylcyclohex-3-enecarboxylate
CID 3734631
Bis[2-(dimethylamino)ethyl] cyclohex-3-ene-1,2-dicarboxylate
CID 53908246
(2R,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
CID 810410
(2S,3S)-3-[2-(dimethylamino)ethoxycarbonyl]-5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
CID 810412
(2R,3S)-3-[2-(dimethylamino)ethoxycarbonyl]-5,5-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
CID 810414
(2R,3S)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 927991
(2R,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 927992
(2S,3S)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 927993
(2S,3R)-3-[2-(dimethylamino)ethoxycarbonyl]-8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid
CID 927994
(1S,2S,5R,6S)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-2,3-dimethyl-5-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylate
CID 928120

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid (CID 3108058) is 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid is CC(C)=CC1C=C(C)C(C)C(C(=O)OCCN(C)C)C1C(=O)O.
What is the InChIKey of 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DBWBOVQNOJBGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-11(2)9-14-10-12(3)13(4)15(16(14)17(20)21)18(22)23-8-7-19(5)6/h9-10,13-16H,7-8H2,1-6H3,(H,20,21).
What are the key properties of 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid?
6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3108058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).