2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde

C18H26O2 — CID 144732267

IUPAC2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde
SMILESC=C1CCC2C(CCC3C2CCCC3(C)CC=O)C1=O
InChIInChI=1S/C18H26O2/c1-12-5-6-13-14-4-3-9-18(2,10-11-19)16(14)8-7-15(13)17(12)20/h11,13-16H,1,3-10H2,2H3
InChIKeyJIFWTQVAVJOBKT-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.94
Rot. Bonds2

About 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde

2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde (PubChem CID 144732267) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde
PubChem CID144732267
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde
SMILESC=C1CCC2C(CCC3C2CCCC3(C)CC=O)C1=O
InChIInChI=1S/C18H26O2/c1-12-5-6-13-14-4-3-9-18(2,10-11-19)16(14)8-7-15(13)17(12)20/h11,13-16H,1,3-10H2,2H3
InChIKeyJIFWTQVAVJOBKT-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,8,8-tetramethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-yl)acetaldehyde
CID 87129390
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
(5R,13R)-5,13-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 145443522
ethane;methane;8-methyl-2-methylidene-4,4a,4b,5,6,7,8,8a,9,10a-decahydro-3H-phenanthrene-1,10-dione
CID 144732224
2-(1,3,3-trimethyl-2-methylidenecyclohexyl)acetaldehyde
CID 10910159
2-(5,8a-dimethyl-2-methylidene-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)acetaldehyde
CID 144751896
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
2-(2-acetyl-1-methylcyclobutyl)acetaldehyde
CID 130035364
[(1R,8aS)-1-methyl-6-methylidene-2,3,4,4a,5,7,8,8a-octahydronaphthalen-1-yl]methoxymethanol
CID 145069496
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-17-prop-2-enyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25123625
10a-ethyl-8,8-dimethyl-2-methylidene-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-1-one;dimethyl sulfite
CID 144732238

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde?
The IUPAC name of 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde (CID 144732267) is 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde.
What is the SMILES notation for 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde?
The canonical SMILES for 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde is C=C1CCC2C(CCC3C2CCCC3(C)CC=O)C1=O.
What is the InChIKey of 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde?
The InChIKey is JIFWTQVAVJOBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-12-5-6-13-14-4-3-9-18(2,10-11-19)16(14)8-7-15(13)17(12)20/h11,13-16H,1,3-10H2,2H3.
What are the key properties of 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde?
2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde has a molecular weight of 274.40 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-7-methylidene-8-oxo-3,4,4a,4b,5,6,8a,9,10,10a-decahydro-2H-phenanthren-1-yl)acetaldehyde is sourced from PubChem (CID 144732267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).