(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate

C31H46ClNO4 — CID 157443820

IUPAC(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate
SMILESCC1(OC(=O)CCCCl)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2.C15H23ClO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-15(18-14(17)3-2-4-16)12-6-10-5-11(8-12)9-13(15)7-10/h11-14H,3-10H2,1H3;10-13H,2-9H2,1H3
InChIKeyBRZHNPWXGJPFQQ-UHFFFAOYSA-N
MW532.17 g/mol
LogP7.21
Rot. Bonds8

About (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate

(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate (PubChem CID 157443820) has the molecular formula C31H46ClNO4 and a molecular weight of 532.17 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate
PubChem CID157443820
Molecular FormulaC31H46ClNO4
Molecular Weight532.17 g/mol
Exact Mass531.31
IUPAC Name(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate
SMILESCC1(OC(=O)CCCCl)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2.C15H23ClO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-15(18-14(17)3-2-4-16)12-6-10-5-11(8-12)9-13(15)7-10/h11-14H,3-10H2,1H3;10-13H,2-9H2,1H3
InChIKeyBRZHNPWXGJPFQQ-UHFFFAOYSA-N
XLogP7.21
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.17
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2-Methyl-2-adamantyl) 4-isocyanobutanoate
CID 20625873
(2-Methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 162116029

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate (CID 157443820) is (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate is CC1(OC(=O)CCCCl)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate?
The InChIKey is BRZHNPWXGJPFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C15H23ClO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-15(18-14(17)3-2-4-16)12-6-10-5-11(8-12)9-13(15)7-10/h11-14H,3-10H2,1H3;10-13H,2-9H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate?
(2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate has a molecular weight of 532.17 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate is sourced from PubChem (CID 157443820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).