2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid

C12H18O2 — CID 90257237

IUPAC2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CCCCC1=C)C(=O)O
InChIInChI=1S/C12H18O2/c1-9(11(13)14)8-12(3)7-5-4-6-10(12)2/h1-2,4-8H2,3H3,(H,13,14)
InChIKeyZHWODCMOHUPWNJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.15
Rot. Bonds3

About 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid

2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid (PubChem CID 90257237) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid
PubChem CID90257237
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CCCCC1=C)C(=O)O
InChIInChI=1S/C12H18O2/c1-9(11(13)14)8-12(3)7-5-4-6-10(12)2/h1-2,4-8H2,3H3,(H,13,14)
InChIKeyZHWODCMOHUPWNJ-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid (CID 90257237) is 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid is C=C(CC1(C)CCCCC1=C)C(=O)O.
What is the InChIKey of 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid?
The InChIKey is ZHWODCMOHUPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(11(13)14)8-12(3)7-5-4-6-10(12)2/h1-2,4-8H2,3H3,(H,13,14).
What are the key properties of 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid?
2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2-methylidenecyclohexyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 90257237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).