4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate

C17H32O3 — CID 91700652

IUPAC4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCC(C)CCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C17H32O3/c1-12(2)7-6-10-19-17(18)20-16-11-15(13(3)4)9-8-14(16)5/h12-16H,6-11H2,1-5H3
InChIKeyVQUNTWBBGNDWKJ-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.04
Rot. Bonds6

About 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate

4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (PubChem CID 91700652) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
PubChem CID91700652
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate
SMILESCC(C)CCCOC(=O)OC1CC(C(C)C)CCC1C
InChIInChI=1S/C17H32O3/c1-12(2)7-6-10-19-17(18)20-16-11-15(13(3)4)9-8-14(16)5/h12-16H,6-11H2,1-5H3
InChIKeyVQUNTWBBGNDWKJ-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylcyclohexyl) pentyl carbonate
CID 91700649
(2-methyl-5-propan-2-ylcyclohexyl) octyl carbonate
CID 91715884
(2-methyl-5-propan-2-ylcyclohexyl) nonyl carbonate
CID 91715885
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] carbonochloridate
CID 59674887
[(1S,2R)-2-methyl-5-propan-2-ylcyclohexyl] hydrogen carbonate
CID 91473780
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
CID 23065960
[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
CID 23066139

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate (CID 91700652) is 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is CC(C)CCCOC(=O)OC1CC(C(C)C)CCC1C.
What is the InChIKey of 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
The InChIKey is VQUNTWBBGNDWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-12(2)7-6-10-19-17(18)20-16-11-15(13(3)4)9-8-14(16)5/h12-16H,6-11H2,1-5H3.
What are the key properties of 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate?
4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate has a molecular weight of 284.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (2-methyl-5-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 91700652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).