2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid

C12H16Cl2O2 — CID 71093592

IUPAC2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC1(Cl)C=CC=C(Cl)C1C(=O)O
InChIInChI=1S/C12H16Cl2O2/c1-2-3-4-7-12(14)8-5-6-9(13)10(12)11(15)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyBUVNZJJBTFLSRG-UHFFFAOYSA-N
MW263.16 g/mol
LogP3.94
Rot. Bonds5

About 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid

2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 71093592) has the molecular formula C12H16Cl2O2 and a molecular weight of 263.16 g/mol. Its IUPAC name is 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID71093592
Molecular FormulaC12H16Cl2O2
Molecular Weight263.16 g/mol
Exact Mass262.05
IUPAC Name2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCCC1(Cl)C=CC=C(Cl)C1C(=O)O
InChIInChI=1S/C12H16Cl2O2/c1-2-3-4-7-12(14)8-5-6-9(13)10(12)11(15)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16)
InChIKeyBUVNZJJBTFLSRG-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-6-ethylcyclohexa-2,4-dien-1-ol
CID 154271946
1-pentylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152768164
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
2,6-dipentyl-1H-pyridine-2-carboxylic acid
CID 70482492
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 70149268
1-(1,5-dichloro-6-hydroxycyclohexa-2,4-dien-1-yl)ethanone
CID 152697783
(1R,2S,3R,4R)-4,5-dihexyl-7-oxo-3-trimethylsilylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 101455167
5-chloro-5-hexylcyclohexa-1,3-dien-1-amine
CID 139793977
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
oxalic acid;bis(3,4,6-trichloro-6-pentoxycyclohexa-2,4-diene-1-carboxylic acid)
CID 159196991
carbonic acid;bis(hexane)
CID 173367789

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid (CID 71093592) is 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid is CCCCCC1(Cl)C=CC=C(Cl)C1C(=O)O.
What is the InChIKey of 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BUVNZJJBTFLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O2/c1-2-3-4-7-12(14)8-5-6-9(13)10(12)11(15)16/h5-6,8,10H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid?
2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 263.16 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-6-pentylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 71093592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).