2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate

C18H32O4 — CID 54010964

IUPAC2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate
SMILESCCCCCC(C)(C)OOC(=O)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C18H32O4/c1-7-8-9-10-18(5,6)22-21-16(19)20-15-11-14(2)12-17(3,4)13-15/h11,15H,7-10,12-13H2,1-6H3
InChIKeyKSHVEXGDBVURMS-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.57
Rot. Bonds7

About 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate

2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate (PubChem CID 54010964) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate.

Molecular Properties

Compound Name2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate
PubChem CID54010964
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate
SMILESCCCCCC(C)(C)OOC(=O)OC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C18H32O4/c1-7-8-9-10-18(5,6)22-21-16(19)20-15-11-14(2)12-17(3,4)13-15/h11,15H,7-10,12-13H2,1-6H3
InChIKeyKSHVEXGDBVURMS-UHFFFAOYSA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate?
The IUPAC name of 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate (CID 54010964) is 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate.
What is the SMILES notation for 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate?
The canonical SMILES for 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate is CCCCCC(C)(C)OOC(=O)OC1C=C(C)CC(C)(C)C1.
What is the InChIKey of 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate?
The InChIKey is KSHVEXGDBVURMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-8-9-10-18(5,6)22-21-16(19)20-15-11-14(2)12-17(3,4)13-15/h11,15H,7-10,12-13H2,1-6H3.
What are the key properties of 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate?
2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate has a molecular weight of 312.45 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-2-yloxy (3,5,5-trimethylcyclohex-2-en-1-yl) carbonate is sourced from PubChem (CID 54010964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).