6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene

C28H28O2 — CID 174385552

IUPAC6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESCC=CCCc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-4-6-9-7-5-8-10(11)12-9/h1,3,5,7,9-12H,2,4,6,8H2;2-3,5,7-8H,4,6H2,1H3
InChIKeyMHTYEWPPIMQGCW-UHFFFAOYSA-N
MW396.53 g/mol
LogP7.02
Rot. Bonds3

About 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene

6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene (PubChem CID 174385552) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene
PubChem CID174385552
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene
SMILESCC=CCCc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C10H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-4-6-9-7-5-8-10(11)12-9/h1,3,5,7,9-12H,2,4,6,8H2;2-3,5,7-8H,4,6H2,1H3
InChIKeyMHTYEWPPIMQGCW-UHFFFAOYSA-N
XLogP7.02
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methylpyran-2-one;1,2,3,4-tetrahydrochrysene
CID 174346612
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
CID 174838416
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475

Frequently Asked Questions

What is the IUPAC name of 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene (CID 174385552) is 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene is CC=CCCc1cccc(=O)o1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene?
The InChIKey is MHTYEWPPIMQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C10H12O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-4-6-9-7-5-8-10(11)12-9/h1,3,5,7,9-12H,2,4,6,8H2;2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene?
6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene has a molecular weight of 396.53 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pent-3-enylpyran-2-one;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174385552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).