[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate

C24H44O6 — CID 23066831

IUPAC[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
SMILESCCCCCC(CCC)COC(=O)OC1CCCCC1OC(=O)OCCCC(C)C
InChIInChI=1S/C24H44O6/c1-5-7-8-14-20(12-6-2)18-28-24(26)30-22-16-10-9-15-21(22)29-23(25)27-17-11-13-19(3)4/h19-22H,5-18H2,1-4H3
InChIKeyXCBWSGYCECDPEF-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.04
Rot. Bonds14

About [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate

[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate (PubChem CID 23066831) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate.

Molecular Properties

Compound Name[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
PubChem CID23066831
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate
SMILESCCCCCC(CCC)COC(=O)OC1CCCCC1OC(=O)OCCCC(C)C
InChIInChI=1S/C24H44O6/c1-5-7-8-14-20(12-6-2)18-28-24(26)30-22-16-10-9-15-21(22)29-23(25)27-17-11-13-19(3)4/h19-22H,5-18H2,1-4H3
InChIKeyXCBWSGYCECDPEF-UHFFFAOYSA-N
XLogP7.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylhexoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066838
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
3-O-(9-methyldecyl) 1-O-(2-propylheptyl) cyclohexane-1,3-dicarboxylate
CID 66984372
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066899
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate?
The IUPAC name of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate (CID 23066831) is [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate.
What is the SMILES notation for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate?
The canonical SMILES for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate is CCCCCC(CCC)COC(=O)OC1CCCCC1OC(=O)OCCCC(C)C.
What is the InChIKey of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate?
The InChIKey is XCBWSGYCECDPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-5-7-8-14-20(12-6-2)18-28-24(26)30-22-16-10-9-15-21(22)29-23(25)27-17-11-13-19(3)4/h19-22H,5-18H2,1-4H3.
What are the key properties of [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate?
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate has a molecular weight of 428.61 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpentoxycarbonyloxy)cyclohexyl] 2-propylheptyl carbonate is sourced from PubChem (CID 23066831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).