3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid

C14H24O2 — CID 175295803

IUPAC3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
SMILESCCCCCCC1C(C=CC(=O)O)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-11-12(14(11,2)3)9-10-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyASYHNASYAGXRHY-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.87
Rot. Bonds7

About 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid

3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid (PubChem CID 175295803) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
PubChem CID175295803
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid
SMILESCCCCCCC1C(C=CC(=O)O)C1(C)C
InChIInChI=1S/C14H24O2/c1-4-5-6-7-8-11-12(14(11,2)3)9-10-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16)
InChIKeyASYHNASYAGXRHY-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-2-enoic acid;tetracosane
CID 159276528
but-2-enedioic acid;undecane
CID 157202832
3-(4-pentylcyclohexyl)prop-2-enoic acid
CID 54567282
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-2-enoic acid
CID 87776221
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830
but-2-enedioic acid;decanoic acid
CID 173319986
(Z)-but-2-enedioic acid;decanoic acid
CID 172806359
undec-2-enoic acid
CID 519180

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid?
The IUPAC name of 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid (CID 175295803) is 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid is CCCCCCC1C(C=CC(=O)O)C1(C)C.
What is the InChIKey of 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid?
The InChIKey is ASYHNASYAGXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-6-7-8-11-12(14(11,2)3)9-10-13(15)16/h9-12H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid?
3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid has a molecular weight of 224.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-2,2-dimethylcyclopropyl)prop-2-enoic acid is sourced from PubChem (CID 175295803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).