1-dodecyl-2-phenylbenzene;methyl prop-2-enoate

C28H40O2 — CID 174679155

IUPAC1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCCCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C24H34.C4H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-23-20-15-16-21-24(23)22-18-13-11-14-19-22;1-3-4(5)6-2/h11,13-16,18-21H,2-10,12,17H2,1H3;3H,1H2,2H3
InChIKeyGATCJYYNATUBBF-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.16
Rot. Bonds13

About 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate

1-dodecyl-2-phenylbenzene;methyl prop-2-enoate (PubChem CID 174679155) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate.

Molecular Properties

Compound Name1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
PubChem CID174679155
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-dodecyl-2-phenylbenzene;methyl prop-2-enoate
SMILESC=CC(=O)OC.CCCCCCCCCCCCc1ccccc1-c1ccccc1
InChIInChI=1S/C24H34.C4H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-23-20-15-16-21-24(23)22-18-13-11-14-19-22;1-3-4(5)6-2/h11,13-16,18-21H,2-10,12,17H2,1H3;3H,1H2,2H3
InChIKeyGATCJYYNATUBBF-UHFFFAOYSA-N
XLogP8.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-(2-nonylphenyl)ethyl prop-2-enoate
CID 67822598
(2-hexadecylphenyl) prop-2-enoate
CID 141143244
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
1-butyl-2-phenylbenzene;dihydroxy(oxo)phosphanium
CID 174532098
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
(2-nonylphenyl) prop-2-enoate;oxirane
CID 87854585
1-butyl-2-phenylbenzene;chlorosilane
CID 157433440

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate?
The IUPAC name of 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate (CID 174679155) is 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate.
What is the SMILES notation for 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate?
The canonical SMILES for 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate is C=CC(=O)OC.CCCCCCCCCCCCc1ccccc1-c1ccccc1.
What is the InChIKey of 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate?
The InChIKey is GATCJYYNATUBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34.C4H6O2/c1-2-3-4-5-6-7-8-9-10-12-17-23-20-15-16-21-24(23)22-18-13-11-14-19-22;1-3-4(5)6-2/h11,13-16,18-21H,2-10,12,17H2,1H3;3H,1H2,2H3.
What are the key properties of 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate?
1-dodecyl-2-phenylbenzene;methyl prop-2-enoate has a molecular weight of 408.63 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-phenylbenzene;methyl prop-2-enoate is sourced from PubChem (CID 174679155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).