1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate

C25H39ClO2 — CID 166691897

IUPAC1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.C=CC(Cl)c1ccccc1
InChIInChI=1S/C16H30O2.C9H9Cl/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-9(10)8-6-4-3-5-7-8/h2,4-14H2,1,3H3;2-7,9H,1H2
InChIKeyBGXLHNQWWKFKMF-UHFFFAOYSA-N
MW407.04 g/mol
LogP8.18
Rot. Bonds14

About 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate

1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate (PubChem CID 166691897) has the molecular formula C25H39ClO2 and a molecular weight of 407.04 g/mol. Its IUPAC name is 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate
PubChem CID166691897
Molecular FormulaC25H39ClO2
Molecular Weight407.04 g/mol
Exact Mass406.26
IUPAC Name1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCC.C=CC(Cl)c1ccccc1
InChIInChI=1S/C16H30O2.C9H9Cl/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-9(10)8-6-4-3-5-7-8/h2,4-14H2,1,3H3;2-7,9H,1H2
InChIKeyBGXLHNQWWKFKMF-UHFFFAOYSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.04
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(ethenyl)benzene;octyl 2-methylprop-2-enoate
CID 21392908
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269
dodecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174889777

Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate?
The IUPAC name of 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate (CID 166691897) is 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCCCCC.C=CC(Cl)c1ccccc1.
What is the InChIKey of 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate?
The InChIKey is BGXLHNQWWKFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C9H9Cl/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3;1-2-9(10)8-6-4-3-5-7-8/h2,4-14H2,1,3H3;2-7,9H,1H2.
What are the key properties of 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate?
1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate has a molecular weight of 407.04 g/mol, XLogP of 8.18, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enylbenzene;dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 166691897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).