[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate

C18H34O6 — CID 88596961

IUPAC[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(C(C)C)C(OC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C18H34O6/c1-11(2)9-21-17(19)23-15(13(5)6)16(14(7)8)24-18(20)22-10-12(3)4/h11-16H,9-10H2,1-8H3
InChIKeyHCIXXSBWSJGAMU-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.65
Rot. Bonds9

About [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate

[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate (PubChem CID 88596961) has the molecular formula C18H34O6 and a molecular weight of 346.46 g/mol. Its IUPAC name is [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
PubChem CID88596961
Molecular FormulaC18H34O6
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(C(C)C)C(OC(=O)OCC(C)C)C(C)C
InChIInChI=1S/C18H34O6/c1-11(2)9-21-17(19)23-15(13(5)6)16(14(7)8)24-18(20)22-10-12(3)4/h11-16H,9-10H2,1-8H3
InChIKeyHCIXXSBWSJGAMU-UHFFFAOYSA-N
XLogP4.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

hydroxy 2-methylpropyl carbonate
CID 140981524
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
6-O-(2,4-dimethylpentan-3-yl) 1-O-(2-methylpropyl) hexanedioate
CID 91713820
cyanomethyl 2-methylpropyl carbonate
CID 155712779
2-methylpropyl propan-2-yloxy carbonate
CID 150489292
2-methylpropoxycarbonyl formate
CID 20708629
decan-2-yl 2-methylpropyl carbonate
CID 91692891
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
2,4-dimethylpentan-3-yl [(E)-pent-2-enyl] carbonate
CID 118654590
2-methylpropyl prop-2-enyl carbonate
CID 6420250

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate?
The IUPAC name of [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate (CID 88596961) is [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate?
The canonical SMILES for [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate is CC(C)COC(=O)OC(C(C)C)C(OC(=O)OCC(C)C)C(C)C.
What is the InChIKey of [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate?
The InChIKey is HCIXXSBWSJGAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6/c1-11(2)9-21-17(19)23-15(13(5)6)16(14(7)8)24-18(20)22-10-12(3)4/h11-16H,9-10H2,1-8H3.
What are the key properties of [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate?
[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate has a molecular weight of 346.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 88596961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).