methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

C38H62O4 — CID 67120808

IUPACmethyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCc1cc(C=CC(=O)OC)c(CCCCCCCCCCCC)cc1C=CC(=O)OC
InChIInChI=1S/C38H62O4/c1-5-7-9-11-13-15-17-19-21-23-25-33-31-36(28-30-38(40)42-4)34(32-35(33)27-29-37(39)41-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyJLAKXKLBTPZGLA-UHFFFAOYSA-N
MW582.91 g/mol
LogP10.99
Rot. Bonds26

About methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate

methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 67120808) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
PubChem CID67120808
Molecular FormulaC38H62O4
Molecular Weight582.91 g/mol
Exact Mass582.46
IUPAC Namemethyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
SMILESCCCCCCCCCCCCc1cc(C=CC(=O)OC)c(CCCCCCCCCCCC)cc1C=CC(=O)OC
InChIInChI=1S/C38H62O4/c1-5-7-9-11-13-15-17-19-21-23-25-33-31-36(28-30-38(40)42-4)34(32-35(33)27-29-37(39)41-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3
InChIKeyJLAKXKLBTPZGLA-UHFFFAOYSA-N
XLogP10.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
(E)-3-[2,5-dibutyl-4-[(E)-2-carboxyethenyl]phenyl]prop-2-enoic acid
CID 57408263
methyl (E)-3-[4-[5-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]naphthalen-1-yl]pentyl]naphthalen-1-yl]prop-2-enoate
CID 15467784
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
(E)-3-(4-nitrosooxy-2-octylphenyl)prop-2-enoic acid
CID 174560744
methyl (E)-3-(1-butyl-7-methoxynaphthalen-2-yl)prop-2-enoate
CID 14742785
methyl (E)-3-[2-[(E)-hex-1-enyl]-4-methylphenyl]prop-2-enoate
CID 135041775

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate (CID 67120808) is methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is CCCCCCCCCCCCc1cc(C=CC(=O)OC)c(CCCCCCCCCCCC)cc1C=CC(=O)OC.
What is the InChIKey of methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is JLAKXKLBTPZGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O4/c1-5-7-9-11-13-15-17-19-21-23-25-33-31-36(28-30-38(40)42-4)34(32-35(33)27-29-37(39)41-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-32H,5-26H2,1-4H3.
What are the key properties of methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate?
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 582.91 g/mol, XLogP of 10.99, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 67120808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).