3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

C19H34O3 — CID 21484554

IUPAC3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCC(C)(CC)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C19H34O3/c1-7-9-13-19(6,8-2)22-17(20)21-16-11-10-12-18(5,14-16)15(3)4/h7,15-16H,1,8-14H2,2-6H3
InChIKeyWNNZPPBKDZHOQH-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.88
Rot. Bonds7

About 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate

3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (PubChem CID 21484554) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.

Molecular Properties

Compound Name3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
PubChem CID21484554
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate
SMILESC=CCCC(C)(CC)OC(=O)OC1CCCC(C)(C(C)C)C1
InChIInChI=1S/C19H34O3/c1-7-9-13-19(6,8-2)22-17(20)21-16-11-10-12-18(5,14-16)15(3)4/h7,15-16H,1,8-14H2,2-6H3
InChIKeyWNNZPPBKDZHOQH-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.88
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 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The IUPAC name of 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate (CID 21484554) is 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate.
What is the SMILES notation for 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The canonical SMILES for 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is C=CCCC(C)(CC)OC(=O)OC1CCCC(C)(C(C)C)C1.
What is the InChIKey of 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
The InChIKey is WNNZPPBKDZHOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-7-9-13-19(6,8-2)22-17(20)21-16-11-10-12-18(5,14-16)15(3)4/h7,15-16H,1,8-14H2,2-6H3.
What are the key properties of 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate?
3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate has a molecular weight of 310.48 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhept-6-en-3-yl (3-methyl-3-propan-2-ylcyclohexyl) carbonate is sourced from PubChem (CID 21484554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).