2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate

C15H29NO3 — CID 87523406

IUPAC2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate
SMILESCC(=O)ONC=O.CCC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H24.C3H5NO3/c1-5-11-8-10(4)6-7-12(11)9(2)3;1-3(6)7-4-2-5/h9-12H,5-8H2,1-4H3;2H,1H3,(H,4,5)
InChIKeyWHUGUZCRQLLTTL-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.32
Rot. Bonds4

About 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate

2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate (PubChem CID 87523406) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate.

Molecular Properties

Compound Name2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate
PubChem CID87523406
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate
SMILESCC(=O)ONC=O.CCC1CC(C)CCC1C(C)C
InChIInChI=1S/C12H24.C3H5NO3/c1-5-11-8-10(4)6-7-12(11)9(2)3;1-3(6)7-4-2-5/h9-12H,5-8H2,1-4H3;2H,1H3,(H,4,5)
InChIKeyWHUGUZCRQLLTTL-UHFFFAOYSA-N
XLogP3.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S)-2-ethyl-4-methyl-1-propan-2-ylcyclohexane
CID 166124501
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
2-[2-(5-methyl-2-propan-2-ylcyclohexyl)ethylamino]-2-oxoacetic acid
CID 118049966
[2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)ethyl] ethaneperoxoate
CID 87308429
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064
2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
CID 21245671
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
3-ethyl-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 165497815

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate?
The IUPAC name of 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate (CID 87523406) is 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate.
What is the SMILES notation for 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate?
The canonical SMILES for 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate is CC(=O)ONC=O.CCC1CC(C)CCC1C(C)C.
What is the InChIKey of 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate?
The InChIKey is WHUGUZCRQLLTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C3H5NO3/c1-5-11-8-10(4)6-7-12(11)9(2)3;1-3(6)7-4-2-5/h9-12H,5-8H2,1-4H3;2H,1H3,(H,4,5).
What are the key properties of 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate?
2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate has a molecular weight of 271.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1-propan-2-ylcyclohexane;formamido acetate is sourced from PubChem (CID 87523406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).