(5-hexoxy-1,3-dioxoinden-2-yl) propanoate

C18H22O5 — CID 139890592

IUPAC(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
SMILESCCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CC)C2=O
InChIInChI=1S/C18H22O5/c1-3-5-6-7-10-22-12-8-9-13-14(11-12)17(21)18(16(13)20)23-15(19)4-2/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyGLGUOQFKUHNHBU-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.35
Rot. Bonds8

About (5-hexoxy-1,3-dioxoinden-2-yl) propanoate

(5-hexoxy-1,3-dioxoinden-2-yl) propanoate (PubChem CID 139890592) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (5-hexoxy-1,3-dioxoinden-2-yl) propanoate.

Molecular Properties

Compound Name(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
PubChem CID139890592
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(5-hexoxy-1,3-dioxoinden-2-yl) propanoate
SMILESCCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CC)C2=O
InChIInChI=1S/C18H22O5/c1-3-5-6-7-10-22-12-8-9-13-14(11-12)17(21)18(16(13)20)23-15(19)4-2/h8-9,11,18H,3-7,10H2,1-2H3
InChIKeyGLGUOQFKUHNHBU-UHFFFAOYSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-dodecoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638122
(5-butoxy-1,3-dioxoinden-2-yl) butanoate
CID 139638020
(5-dodecoxy-1,3-dioxoinden-2-yl) formate
CID 139638038
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
(1,3-dioxo-5-phenylmethoxyinden-2-yl) butanoate
CID 139638191
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740

Frequently Asked Questions

What is the IUPAC name of (5-hexoxy-1,3-dioxoinden-2-yl) propanoate?
The IUPAC name of (5-hexoxy-1,3-dioxoinden-2-yl) propanoate (CID 139890592) is (5-hexoxy-1,3-dioxoinden-2-yl) propanoate.
What is the SMILES notation for (5-hexoxy-1,3-dioxoinden-2-yl) propanoate?
The canonical SMILES for (5-hexoxy-1,3-dioxoinden-2-yl) propanoate is CCCCCCOc1ccc2c(c1)C(=O)C(OC(=O)CC)C2=O.
What is the InChIKey of (5-hexoxy-1,3-dioxoinden-2-yl) propanoate?
The InChIKey is GLGUOQFKUHNHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-5-6-7-10-22-12-8-9-13-14(11-12)17(21)18(16(13)20)23-15(19)4-2/h8-9,11,18H,3-7,10H2,1-2H3.
What are the key properties of (5-hexoxy-1,3-dioxoinden-2-yl) propanoate?
(5-hexoxy-1,3-dioxoinden-2-yl) propanoate has a molecular weight of 318.37 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexoxy-1,3-dioxoinden-2-yl) propanoate is sourced from PubChem (CID 139890592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).