(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid

C11H18O2 — CID 21029123

IUPAC(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
SMILESC/C(=C\C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C11H18O2/c1-9(10(12)13)8-11(2)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H,12,13)/b9-8+
InChIKeyDUHZLKLCTTYLRH-CMDGGOBGSA-N
MW182.26 g/mol
LogP2.99
Rot. Bonds2

About (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid

(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid (PubChem CID 21029123) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
PubChem CID21029123
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
SMILESC/C(=C\C1(C)CCCCC1)C(=O)O
InChIInChI=1S/C11H18O2/c1-9(10(12)13)8-11(2)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H,12,13)/b9-8+
InChIKeyDUHZLKLCTTYLRH-CMDGGOBGSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid (CID 21029123) is (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid is C/C(=C\C1(C)CCCCC1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid?
The InChIKey is DUHZLKLCTTYLRH-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(10(12)13)8-11(2)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H,12,13)/b9-8+.
What are the key properties of (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid?
(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid is sourced from PubChem (CID 21029123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).