2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid

C14H24O2 — CID 69337633

IUPAC2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC(C)CCC1C(C)C)C(=O)O
InChIInChI=1S/C14H24O2/c1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h9-10,12-13H,4-8H2,1-3H3,(H,15,16)
InChIKeyMGSQFPYKSTXEMN-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.73
Rot. Bonds4

About 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid

2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid (PubChem CID 69337633) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid
PubChem CID69337633
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC(C)CCC1C(C)C)C(=O)O
InChIInChI=1S/C14H24O2/c1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h9-10,12-13H,4-8H2,1-3H3,(H,15,16)
InChIKeyMGSQFPYKSTXEMN-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.73
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 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid (CID 69337633) is 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid is C=C(CC1CC(C)CCC1C(C)C)C(=O)O.
What is the InChIKey of 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid?
The InChIKey is MGSQFPYKSTXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)13-6-5-10(3)7-12(13)8-11(4)14(15)16/h9-10,12-13H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid?
2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid has a molecular weight of 224.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-propan-2-ylcyclohexyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 69337633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).