(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

C20H34O3 — CID 58050956

IUPAC(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCCC1(COC(=O)OC2CC(C)CCC2C(C)C)CC=CCC1
InChIInChI=1S/C20H34O3/c1-5-20(11-7-6-8-12-20)14-22-19(21)23-18-13-16(4)9-10-17(18)15(2)3/h6-7,15-18H,5,8-14H2,1-4H3
InChIKeyVBQSFRBRYUCLLH-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.74
Rot. Bonds5

About (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate

(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (PubChem CID 58050956) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
PubChem CID58050956
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate
SMILESCCC1(COC(=O)OC2CC(C)CCC2C(C)C)CC=CCC1
InChIInChI=1S/C20H34O3/c1-5-20(11-7-6-8-12-20)14-22-19(21)23-18-13-16(4)9-10-17(18)15(2)3/h6-7,15-18H,5,8-14H2,1-4H3
InChIKeyVBQSFRBRYUCLLH-UHFFFAOYSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.74
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 (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate (CID 58050956) is (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is CCC1(COC(=O)OC2CC(C)CCC2C(C)C)CC=CCC1.
What is the InChIKey of (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
The InChIKey is VBQSFRBRYUCLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-20(11-7-6-8-12-20)14-22-19(21)23-18-13-16(4)9-10-17(18)15(2)3/h6-7,15-18H,5,8-14H2,1-4H3.
What are the key properties of (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate?
(1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate has a molecular weight of 322.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-3-en-1-yl)methyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 58050956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).