(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione

C18H27NO3 — CID 6426680

IUPAC(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione
SMILESCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21
InChIInChI=1S/C18H27NO3/c1-4-5-6-7-8-9-13-10-11-14(20)16-15(13)17(21)18(22-3)12(2)19-16/h13H,4-11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyMKVKNQHYFLINOW-ZDUSSCGKSA-N
MW305.42 g/mol
LogP4.11
Rot. Bonds7

About (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione

(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione (PubChem CID 6426680) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione.

Molecular Properties

Compound Name(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione
PubChem CID6426680
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione
SMILESCCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21
InChIInChI=1S/C18H27NO3/c1-4-5-6-7-8-9-13-10-11-14(20)16-15(13)17(21)18(22-3)12(2)19-16/h13H,4-11H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyMKVKNQHYFLINOW-ZDUSSCGKSA-N
XLogP4.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione with MolForge

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Launch Full Analysis

Related Compounds

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2-octylcyclohexane-1,3-dione
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CID 54095288
3-dodecyloxetan-2-one
CID 165020567
2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
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(2-hexylcyclobutylidene)methanedithiol
CID 88818630

Frequently Asked Questions

What is the IUPAC name of (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione?
The IUPAC name of (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione (CID 6426680) is (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione.
What is the SMILES notation for (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione?
The canonical SMILES for (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione is CCCCCCC[C@H]1CCC(=O)c2[nH]c(C)c(OC)c(=O)c21.
What is the InChIKey of (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione?
The InChIKey is MKVKNQHYFLINOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-5-6-7-8-9-13-10-11-14(20)16-15(13)17(21)18(22-3)12(2)19-16/h13H,4-11H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione?
(5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione has a molecular weight of 305.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-heptyl-3-methoxy-2-methyl-1,5,6,7-tetrahydroquinoline-4,8-dione is sourced from PubChem (CID 6426680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).