2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

C35H42O3 — CID 123565500

IUPAC2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C=C(C)C5=CCCCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C35H42O3/c1-20-14-15-26(16-21(2)25-12-10-9-11-13-25)27-18-33(6)19-34(7)17-22(3)28(24(5)36)32(38)35(34,8)23(4)30(33)31(37)29(20)27/h12,14-16H,9-11,13,17-19H2,1-8H3
InChIKeyBSWICTDUQJIBMN-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.25
Rot. Bonds3

About 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione

2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 123565500) has the molecular formula C35H42O3 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID123565500
Molecular FormulaC35H42O3
Molecular Weight510.72 g/mol
Exact Mass510.31
IUPAC Name2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C=C(C)C5=CCCCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O
InChIInChI=1S/C35H42O3/c1-20-14-15-26(16-21(2)25-12-10-9-11-13-25)27-18-33(6)19-34(7)17-22(3)28(24(5)36)32(38)35(34,8)23(4)30(33)31(37)29(20)27/h12,14-16H,9-11,13,17-19H2,1-8H3
InChIKeyBSWICTDUQJIBMN-UHFFFAOYSA-N
XLogP8.25
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione (CID 123565500) is 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(C=C(C)C5=CCCCC5)ccc(C)c4C(=O)C3=C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is BSWICTDUQJIBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O3/c1-20-14-15-26(16-21(2)25-12-10-9-11-13-25)27-18-33(6)19-34(7)17-22(3)28(24(5)36)32(38)35(34,8)23(4)30(33)31(37)29(20)27/h12,14-16H,9-11,13,17-19H2,1-8H3.
What are the key properties of 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione?
2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 510.72 g/mol, XLogP of 8.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-[2-(cyclohexen-1-yl)prop-1-enyl]-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 123565500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).