bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride

C24H40Cl2O2 — CID 90067805

IUPACbicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride
SMILESCCCCCCCCCCCCCCCC(=O)Cl.O=C(Cl)C1CC2C=CC1C2
InChIInChI=1S/C16H31ClO.C8H9ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-8(10)7-4-5-1-2-6(7)3-5/h2-15H2,1H3;1-2,5-7H,3-4H2
InChIKeyYHMPLCJXRQGFTM-UHFFFAOYSA-N
MW431.49 g/mol
LogP8.20
Rot. Bonds15

About bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride

bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride (PubChem CID 90067805) has the molecular formula C24H40Cl2O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride
PubChem CID90067805
Molecular FormulaC24H40Cl2O2
Molecular Weight431.49 g/mol
Exact Mass430.24
IUPAC Namebicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride
SMILESCCCCCCCCCCCCCCCC(=O)Cl.O=C(Cl)C1CC2C=CC1C2
InChIInChI=1S/C16H31ClO.C8H9ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-8(10)7-4-5-1-2-6(7)3-5/h2-15H2,1H3;1-2,5-7H,3-4H2
InChIKeyYHMPLCJXRQGFTM-UHFFFAOYSA-N
XLogP8.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
nonadecanoyl chloride
CID 4250939
cyclohexane;octanoyl chloride
CID 175478267
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
benzene;hexanoyl chloride
CID 174698331
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)undecanamide
CID 4146094
(E)-hexadec-9-enoyl chloride
CID 6272807
hexadec-9-enoyl chloride
CID 5109845
(Z)-heptadec-10-enoyl chloride
CID 14430044
(Z)-octadec-6-enoyl chloride
CID 87496565
(11Z,14Z)-icosa-11,14-dienoyl chloride
CID 124636194

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride?
The IUPAC name of bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride (CID 90067805) is bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride.
What is the SMILES notation for bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride?
The canonical SMILES for bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride is CCCCCCCCCCCCCCCC(=O)Cl.O=C(Cl)C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride?
The InChIKey is YHMPLCJXRQGFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClO.C8H9ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;9-8(10)7-4-5-1-2-6(7)3-5/h2-15H2,1H3;1-2,5-7H,3-4H2.
What are the key properties of bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride?
bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride has a molecular weight of 431.49 g/mol, XLogP of 8.20, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-ene-2-carbonyl chloride;hexadecanoyl chloride is sourced from PubChem (CID 90067805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).