2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

C18H32O3 — CID 21484549

IUPAC2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C18H32O3/c1-7-8-11-17(4,5)21-16(19)20-15-10-9-12-18(6,13-15)14(2)3/h7,14-15H,1,8-13H2,2-6H3
InChIKeyYKIILVUOLMFMCC-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.49
Rot. Bonds6

About 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 21484549) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID21484549
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C18H32O3/c1-7-8-11-17(4,5)21-16(19)20-15-10-9-12-18(6,13-15)14(2)3/h7,14-15H,1,8-13H2,2-6H3
InChIKeyYKIILVUOLMFMCC-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 21484549) is 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is C=CCCC(C)(C)OC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is YKIILVUOLMFMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-7-8-11-17(4,5)21-16(19)20-15-10-9-12-18(6,13-15)14(2)3/h7,14-15H,1,8-13H2,2-6H3.
What are the key properties of 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 296.45 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhex-5-en-2-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 21484549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).