6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate

C23H26O5 — CID 101444897

IUPAC6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate
SMILESCCCCOC(=O)/C=C/C(=C/C(=O)OCC)c1c(OC)ccc2ccccc12
InChIInChI=1S/C23H26O5/c1-4-6-15-28-21(24)14-12-18(16-22(25)27-5-2)23-19-10-8-7-9-17(19)11-13-20(23)26-3/h7-14,16H,4-6,15H2,1-3H3/b14-12+,18-16-
InChIKeySRSBPIJVOYKJGC-IMOQJAIBSA-N
MW382.46 g/mol
LogP4.69
Rot. Bonds9

About 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate

6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate (PubChem CID 101444897) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate.

Molecular Properties

Compound Name6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate
PubChem CID101444897
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate
SMILESCCCCOC(=O)/C=C/C(=C/C(=O)OCC)c1c(OC)ccc2ccccc12
InChIInChI=1S/C23H26O5/c1-4-6-15-28-21(24)14-12-18(16-22(25)27-5-2)23-19-10-8-7-9-17(19)11-13-20(23)26-3/h7-14,16H,4-6,15H2,1-3H3/b14-12+,18-16-
InChIKeySRSBPIJVOYKJGC-IMOQJAIBSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
CID 24905749
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
methyl (E)-4-(2-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550402
4-O-butyl 1-O-ethyl (Z)-but-2-enedioate;methoxyethene
CID 130446765
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
(2-methoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 11268746
CID 57489595
CID 57489595
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
dibutyl but-2-enedioate;styrene
CID 70528436

Frequently Asked Questions

What is the IUPAC name of 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate?
The IUPAC name of 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate (CID 101444897) is 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate.
What is the SMILES notation for 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate?
The canonical SMILES for 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate is CCCCOC(=O)/C=C/C(=C/C(=O)OCC)c1c(OC)ccc2ccccc12.
What is the InChIKey of 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate?
The InChIKey is SRSBPIJVOYKJGC-IMOQJAIBSA-N. The full InChI is InChI=1S/C23H26O5/c1-4-6-15-28-21(24)14-12-18(16-22(25)27-5-2)23-19-10-8-7-9-17(19)11-13-20(23)26-3/h7-14,16H,4-6,15H2,1-3H3/b14-12+,18-16-.
What are the key properties of 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate?
6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate has a molecular weight of 382.46 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate is sourced from PubChem (CID 101444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).