butyl 4-carbonofluoridoylcyclohexane-1-carboxylate

C12H19FO3 — CID 155468002

IUPACbutyl 4-carbonofluoridoylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)F)CC1
InChIInChI=1S/C12H19FO3/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h9-10H,2-8H2,1H3
InChIKeyFZGUKMPMUSKWOT-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.63
Rot. Bonds5

About butyl 4-carbonofluoridoylcyclohexane-1-carboxylate

butyl 4-carbonofluoridoylcyclohexane-1-carboxylate (PubChem CID 155468002) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is butyl 4-carbonofluoridoylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-carbonofluoridoylcyclohexane-1-carboxylate
PubChem CID155468002
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Namebutyl 4-carbonofluoridoylcyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(C(=O)F)CC1
InChIInChI=1S/C12H19FO3/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h9-10H,2-8H2,1H3
InChIKeyFZGUKMPMUSKWOT-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
cis-butyl (1R,3S)-3-hydroxycyclopentane-1-carboxylate
CID 165351670
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
butyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
CID 89114370
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of butyl 4-carbonofluoridoylcyclohexane-1-carboxylate?
The IUPAC name of butyl 4-carbonofluoridoylcyclohexane-1-carboxylate (CID 155468002) is butyl 4-carbonofluoridoylcyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-carbonofluoridoylcyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-carbonofluoridoylcyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(C(=O)F)CC1.
What is the InChIKey of butyl 4-carbonofluoridoylcyclohexane-1-carboxylate?
The InChIKey is FZGUKMPMUSKWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO3/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h9-10H,2-8H2,1H3.
What are the key properties of butyl 4-carbonofluoridoylcyclohexane-1-carboxylate?
butyl 4-carbonofluoridoylcyclohexane-1-carboxylate has a molecular weight of 230.28 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-carbonofluoridoylcyclohexane-1-carboxylate is sourced from PubChem (CID 155468002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).