1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen

C27H40O — CID 144524979

IUPAC1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen
SMILESCC.CC.Cc1cccc2c1CC(C(C)C(=O)C1CC1C1C=CC=CCC1)=C2.[H][H]
InChIInChI=1S/C23H26O.2C2H6.H2/c1-15-8-7-11-18-12-19(13-20(15)18)16(2)23(24)22-14-21(22)17-9-5-3-4-6-10-17;2*1-2;/h3-5,7-9,11-12,16-17,21-22H,6,10,13-14H2,1-2H3;2*1-2H3;1H
InChIKeyDPOCEUGAJQLSRE-UHFFFAOYSA-N
MW380.62 g/mol
LogP7.60
Rot. Bonds4

About 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen

1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen (PubChem CID 144524979) has the molecular formula C27H40O and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen
PubChem CID144524979
Molecular FormulaC27H40O
Molecular Weight380.62 g/mol
Exact Mass380.31
IUPAC Name1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen
SMILESCC.CC.Cc1cccc2c1CC(C(C)C(=O)C1CC1C1C=CC=CCC1)=C2.[H][H]
InChIInChI=1S/C23H26O.2C2H6.H2/c1-15-8-7-11-18-12-19(13-20(15)18)16(2)23(24)22-14-21(22)17-9-5-3-4-6-10-17;2*1-2;/h3-5,7-9,11-12,16-17,21-22H,6,10,13-14H2,1-2H3;2*1-2H3;1H
InChIKeyDPOCEUGAJQLSRE-UHFFFAOYSA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen?
The IUPAC name of 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen (CID 144524979) is 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen.
What is the SMILES notation for 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen?
The canonical SMILES for 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen is CC.CC.Cc1cccc2c1CC(C(C)C(=O)C1CC1C1C=CC=CCC1)=C2.[H][H].
What is the InChIKey of 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen?
The InChIKey is DPOCEUGAJQLSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O.2C2H6.H2/c1-15-8-7-11-18-12-19(13-20(15)18)16(2)23(24)22-14-21(22)17-9-5-3-4-6-10-17;2*1-2;/h3-5,7-9,11-12,16-17,21-22H,6,10,13-14H2,1-2H3;2*1-2H3;1H.
What are the key properties of 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen?
1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen has a molecular weight of 380.62 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohepta-2,4-dien-1-ylcyclopropyl)-2-(7-methyl-1H-inden-2-yl)propan-1-one;ethane;molecular hydrogen is sourced from PubChem (CID 144524979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).