1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid

C15H24O2 — CID 104813004

IUPAC1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC#CCCC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C15H24O2/c1-4-5-6-9-15(14(16)17)10-7-13(8-11-15)12(2)3/h12-13H,6-11H2,1-3H3,(H,16,17)
InChIKeyZQTCKEJRUWLMKO-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.71
Rot. Bonds4

About 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid

1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 104813004) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID104813004
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC#CCCC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C15H24O2/c1-4-5-6-9-15(14(16)17)10-7-13(8-11-15)12(2)3/h12-13H,6-11H2,1-3H3,(H,16,17)
InChIKeyZQTCKEJRUWLMKO-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pent-3-ynyloxane-4-carboxylic acid
CID 104808886
1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
CID 116627842
1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429049
1-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79428850
4-ethyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 65395156
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
2-pent-3-ynyl-4-propan-2-ylcyclohexan-1-ol
CID 104810061
1-[(3-propan-2-ylazetidin-1-yl)methyl]cycloheptane-1-carboxylic acid
CID 113310916
1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 87815376

Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 104813004) is 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid is CC#CCCC1(C(=O)O)CCC(C(C)C)CC1.
What is the InChIKey of 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is ZQTCKEJRUWLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-4-5-6-9-15(14(16)17)10-7-13(8-11-15)12(2)3/h12-13H,6-11H2,1-3H3,(H,16,17).
What are the key properties of 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 236.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 104813004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).