(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane

C26H48O — CID 142809052

IUPAC(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane
SMILESCCC.CCCCCC.CCCCCC/C=C1\CC2CC=CC(C)C2C1=O
InChIInChI=1S/C17H26O.C6H14.C3H8/c1-3-4-5-6-7-10-15-12-14-11-8-9-13(2)16(14)17(15)18;1-3-5-6-4-2;1-3-2/h8-10,13-14,16H,3-7,11-12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3/b15-10+;;
InChIKeySDVHQMGKFWEMIM-OVWKBUNZSA-N
MW376.67 g/mol
LogP8.69
Rot. Bonds8

About (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane

(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane (PubChem CID 142809052) has the molecular formula C26H48O and a molecular weight of 376.67 g/mol. Its IUPAC name is (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane.

Molecular Properties

Compound Name(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane
PubChem CID142809052
Molecular FormulaC26H48O
Molecular Weight376.67 g/mol
Exact Mass376.37
IUPAC Name(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane
SMILESCCC.CCCCCC.CCCCCC/C=C1\CC2CC=CC(C)C2C1=O
InChIInChI=1S/C17H26O.C6H14.C3H8/c1-3-4-5-6-7-10-15-12-14-11-8-9-13(2)16(14)17(15)18;1-3-5-6-4-2;1-3-2/h8-10,13-14,16H,3-7,11-12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3/b15-10+;;
InChIKeySDVHQMGKFWEMIM-OVWKBUNZSA-N
XLogP8.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2Z)-2-heptylidenecyclopentan-1-one
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heptadecylidenecyclopropane
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(3Z)-3-decylideneoxolan-2-one
CID 13315995
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CID 88776444
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Frequently Asked Questions

What is the IUPAC name of (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane?
The IUPAC name of (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane (CID 142809052) is (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane.
What is the SMILES notation for (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane?
The canonical SMILES for (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane is CCC.CCCCCC.CCCCCC/C=C1\CC2CC=CC(C)C2C1=O.
What is the InChIKey of (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane?
The InChIKey is SDVHQMGKFWEMIM-OVWKBUNZSA-N. The full InChI is InChI=1S/C17H26O.C6H14.C3H8/c1-3-4-5-6-7-10-15-12-14-11-8-9-13(2)16(14)17(15)18;1-3-5-6-4-2;1-3-2/h8-10,13-14,16H,3-7,11-12H2,1-2H3;3-6H2,1-2H3;3H2,1-2H3/b15-10+;;.
What are the key properties of (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane?
(2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane has a molecular weight of 376.67 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-heptylidene-7-methyl-3a,4,7,7a-tetrahydro-3H-inden-1-one;hexane;propane is sourced from PubChem (CID 142809052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).