(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate

C18H26F2O2 — CID 23193014

IUPAC(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1
InChIInChI=1S/C18H26F2O2/c1-2-3-4-7-14-9-11-15(12-10-14)17(21)22-18(20)13-6-5-8-16(18)19/h5-6,8,13-16H,2-4,7,9-12H2,1H3
InChIKeyAMFYMLAOQSZZBK-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.05
Rot. Bonds6

About (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate

(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 23193014) has the molecular formula C18H26F2O2 and a molecular weight of 312.40 g/mol. Its IUPAC name is (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate
PubChem CID23193014
Molecular FormulaC18H26F2O2
Molecular Weight312.40 g/mol
Exact Mass312.19
IUPAC Name(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1
InChIInChI=1S/C18H26F2O2/c1-2-3-4-7-14-9-11-15(12-10-14)17(21)22-18(20)13-6-5-8-16(18)19/h5-6,8,13-16H,2-4,7,9-12H2,1H3
InChIKeyAMFYMLAOQSZZBK-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate (CID 23193014) is (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1.
What is the InChIKey of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is AMFYMLAOQSZZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2O2/c1-2-3-4-7-14-9-11-15(12-10-14)17(21)22-18(20)13-6-5-8-16(18)19/h5-6,8,13-16H,2-4,7,9-12H2,1H3.
What are the key properties of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate?
(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 312.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 23193014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).