1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate

C19H28Cl2O4 — CID 87506925

IUPAC1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate
SMILESCC1(OC(=O)Cl)CCCCC1.O=C(Cl)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H15ClO2.C8H13ClO2/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11;1-8(11-7(9)10)5-3-2-4-6-8/h7-9H,1-6H2;2-6H2,1H3
InChIKeyVHWYWVOUBDTTEA-UHFFFAOYSA-N
MW391.34 g/mol
LogP6.42
Rot. Bonds2

About 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate

1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate (PubChem CID 87506925) has the molecular formula C19H28Cl2O4 and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate.

Molecular Properties

Compound Name1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate
PubChem CID87506925
Molecular FormulaC19H28Cl2O4
Molecular Weight391.34 g/mol
Exact Mass390.14
IUPAC Name1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate
SMILESCC1(OC(=O)Cl)CCCCC1.O=C(Cl)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H15ClO2.C8H13ClO2/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11;1-8(11-7(9)10)5-3-2-4-6-8/h7-9H,1-6H2;2-6H2,1H3
InChIKeyVHWYWVOUBDTTEA-UHFFFAOYSA-N
XLogP6.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate?
The IUPAC name of 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate (CID 87506925) is 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate.
What is the SMILES notation for 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate?
The canonical SMILES for 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate is CC1(OC(=O)Cl)CCCCC1.O=C(Cl)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate?
The InChIKey is VHWYWVOUBDTTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2.C8H13ClO2/c12-10(13)14-11-4-7-1-8(5-11)3-9(2-7)6-11;1-8(11-7(9)10)5-3-2-4-6-8/h7-9H,1-6H2;2-6H2,1H3.
What are the key properties of 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate?
1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate has a molecular weight of 391.34 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate is sourced from PubChem (CID 87506925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).