4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid

C16H26O2 — CID 113374220

IUPAC4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
SMILESC#CCCCC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C16H26O2/c1-3-5-7-11-16(15(17)18)12-9-14(10-13-16)8-6-4-2/h1,14H,4-13H2,2H3,(H,17,18)
InChIKeyMAJMOYZZHYYIKV-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.24
Rot. Bonds7

About 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid

4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid (PubChem CID 113374220) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
PubChem CID113374220
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
SMILESC#CCCCC1(C(=O)O)CCC(CCCC)CC1
InChIInChI=1S/C16H26O2/c1-3-5-7-11-16(15(17)18)12-9-14(10-13-16)8-6-4-2/h1,14H,4-13H2,2H3,(H,17,18)
InChIKeyMAJMOYZZHYYIKV-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
4-butyl-1-(ethoxymethyl)cyclohexane-1-carboxylic acid
CID 103984143
4-butyl-1-(2-methylidenebutyl)cyclohexane-1-carboxylic acid
CID 79425457
4-butyl-1-(2-morpholin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79422456
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
4-butyl-1-(cyclopropylmethoxymethyl)cyclohexane-1-carboxylic acid
CID 106930024
4-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402944

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid (CID 113374220) is 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid is C#CCCCC1(C(=O)O)CCC(CCCC)CC1.
What is the InChIKey of 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid?
The InChIKey is MAJMOYZZHYYIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-3-5-7-11-16(15(17)18)12-9-14(10-13-16)8-6-4-2/h1,14H,4-13H2,2H3,(H,17,18).
What are the key properties of 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid?
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid has a molecular weight of 250.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113374220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).