[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate

C23H42O6 — CID 23066899

IUPAC[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
SMILESCC(C)CCCCCCOC(=O)OC1CCC(OC(=O)OCCCC(C)C)CC1
InChIInChI=1S/C23H42O6/c1-18(2)10-7-5-6-8-16-26-22(24)28-20-12-14-21(15-13-20)29-23(25)27-17-9-11-19(3)4/h18-21H,5-17H2,1-4H3
InChIKeyVBRBCYQFNJWIJW-UHFFFAOYSA-N
MW414.58 g/mol
LogP6.65
Rot. Bonds13

About [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate

[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate (PubChem CID 23066899) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate.

Molecular Properties

Compound Name[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
PubChem CID23066899
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
SMILESCC(C)CCCCCCOC(=O)OC1CCC(OC(=O)OCCCC(C)C)CC1
InChIInChI=1S/C23H42O6/c1-18(2)10-7-5-6-8-16-26-22(24)28-20-12-14-21(15-13-20)29-23(25)27-17-9-11-19(3)4/h18-21H,5-17H2,1-4H3
InChIKeyVBRBCYQFNJWIJW-UHFFFAOYSA-N
XLogP6.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.65
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

[4-(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066469
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066705
[3-(9-methyldecoxycarbonyloxy)cyclohexyl] 11-methyldodecyl carbonate
CID 23066139
[3-(6-methylheptoxycarbonyloxy)cyclohexyl] 6-methylheptyl carbonate
CID 23066545
[3-(8-methylnonoxycarbonyloxy)cyclohexyl] 7-methyloctyl carbonate
CID 23066419
[2-(7-methyloctoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23066648
[3-(3-methylbutoxycarbonyloxy)cyclohexyl] 9-methyldecyl carbonate
CID 23066071
bis(8-methylnonyl) carbonate
CID 23302119
[2,3-bis(10-methylundecoxycarbonyloxy)cyclohexyl] 10-methylundecyl carbonate
CID 23065857
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] propan-2-yl carbonate
CID 23065854
[3-(11-methyldodecoxycarbonyloxy)cyclohexyl] 2-methylpropyl carbonate
CID 23066888
[2-(4-methylpentoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate
CID 23066370

Frequently Asked Questions

What is the IUPAC name of [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The IUPAC name of [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate (CID 23066899) is [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate.
What is the SMILES notation for [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The canonical SMILES for [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate is CC(C)CCCCCCOC(=O)OC1CCC(OC(=O)OCCCC(C)C)CC1.
What is the InChIKey of [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
The InChIKey is VBRBCYQFNJWIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O6/c1-18(2)10-7-5-6-8-16-26-22(24)28-20-12-14-21(15-13-20)29-23(25)27-17-9-11-19(3)4/h18-21H,5-17H2,1-4H3.
What are the key properties of [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate?
[4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate has a molecular weight of 414.58 g/mol, XLogP of 6.65, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methyloctoxycarbonyloxy)cyclohexyl] 4-methylpentyl carbonate is sourced from PubChem (CID 23066899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).