(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid

C48H72O10 — CID 158802769

IUPAC(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
SMILESC#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O.CCCCCCCCCCCCOCOc1c(OC)cc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C24H38O6.C24H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-29-19-30-24-21(27-2)17-20(14-15-23(25)26)18-22(24)28-3;1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h14-15,17-18H,4-13,16,19H2,1-3H3,(H,25,26);2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b15-14+;22-19+
InChIKeyITRUZYLXCKXVKD-KVBIIRBVSA-N
MW809.09 g/mol
LogP12.14
Rot. Bonds34

About (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid

(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid (PubChem CID 158802769) has the molecular formula C48H72O10 and a molecular weight of 809.09 g/mol. Its IUPAC name is (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid.

Molecular Properties

Compound Name(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
PubChem CID158802769
Molecular FormulaC48H72O10
Molecular Weight809.09 g/mol
Exact Mass808.51
IUPAC Name(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
SMILESC#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O.CCCCCCCCCCCCOCOc1c(OC)cc(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C24H38O6.C24H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-29-19-30-24-21(27-2)17-20(14-15-23(25)26)18-22(24)28-3;1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h14-15,17-18H,4-13,16,19H2,1-3H3,(H,25,26);2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b15-14+;22-19+
InChIKeyITRUZYLXCKXVKD-KVBIIRBVSA-N
XLogP12.14
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.09
LogP ≤ 512.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid
CID 153284826
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
(E)-3-[4-(3-cyanopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516857
(E)-3-(3,5-dihexoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 22024909
sodium;1-(chloromethoxy)octane;bis((E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid);(E)-2-cyano-3-[4-(octoxymethoxy)phenyl]prop-2-enoic acid;hydron;hydroxide
CID 158249081
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(E)-6-(4-hexoxy-3,5-dimethoxyphenyl)hex-5-enoic acid
CID 10360531
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoic acid;6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 162255990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The IUPAC name of (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid (CID 158802769) is (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid.
What is the SMILES notation for (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The canonical SMILES for (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid is C#C/C(=C\c1ccc(OCOCCCCCCCCCCCC)cc1)C(=O)O.CCCCCCCCCCCCOCOc1c(OC)cc(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
The InChIKey is ITRUZYLXCKXVKD-KVBIIRBVSA-N. The full InChI is InChI=1S/C24H38O6.C24H34O4/c1-4-5-6-7-8-9-10-11-12-13-16-29-19-30-24-21(27-2)17-20(14-15-23(25)26)18-22(24)28-3;1-3-5-6-7-8-9-10-11-12-13-18-27-20-28-23-16-14-21(15-17-23)19-22(4-2)24(25)26/h14-15,17-18H,4-13,16,19H2,1-3H3,(H,25,26);2,14-17,19H,3,5-13,18,20H2,1H3,(H,25,26)/b15-14+;22-19+.
What are the key properties of (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid?
(E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid has a molecular weight of 809.09 g/mol, XLogP of 12.14, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dodecoxymethoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid;(2E)-2-[[4-(dodecoxymethoxy)phenyl]methylidene]but-3-ynoic acid is sourced from PubChem (CID 158802769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).