(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione

C22H30O4 — CID 59879740

IUPAC(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)/C(=C/O)C2=O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)22(25)20(16-23)21(18)24/h12-13,15-16,23H,2-11,14H2,1H3/b20-16+
InChIKeyYNQVRIXAKGUKPB-CAPFRKAQSA-N
MW358.48 g/mol
LogP5.81
Rot. Bonds12

About (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione

(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione (PubChem CID 59879740) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione.

Molecular Properties

Compound Name(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
PubChem CID59879740
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
SMILESCCCCCCCCCCCCOc1ccc2c(c1)C(=O)/C(=C/O)C2=O
InChIInChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)22(25)20(16-23)21(18)24/h12-13,15-16,23H,2-11,14H2,1H3/b20-16+
InChIKeyYNQVRIXAKGUKPB-CAPFRKAQSA-N
XLogP5.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2-octadecoxytetracene-5,12-dione
CID 19812763
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
CID 71032617
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088

Frequently Asked Questions

What is the IUPAC name of (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione?
The IUPAC name of (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione (CID 59879740) is (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione.
What is the SMILES notation for (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione?
The canonical SMILES for (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione is CCCCCCCCCCCCOc1ccc2c(c1)C(=O)/C(=C/O)C2=O.
What is the InChIKey of (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione?
The InChIKey is YNQVRIXAKGUKPB-CAPFRKAQSA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-14-26-17-12-13-18-19(15-17)22(25)20(16-23)21(18)24/h12-13,15-16,23H,2-11,14H2,1H3/b20-16+.
What are the key properties of (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione?
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione has a molecular weight of 358.48 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione is sourced from PubChem (CID 59879740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).