(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one

C20H22O — CID 102201527

IUPAC(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one
SMILESCC(C)=CCC[C@@H](C)CC#CC(=O)C#Cc1ccccc1
InChIInChI=1S/C20H22O/c1-17(2)9-7-10-18(3)11-8-14-20(21)16-15-19-12-5-4-6-13-19/h4-6,9,12-13,18H,7,10-11H2,1-3H3/t18-/m1/s1
InChIKeyBKYNKUAQMSCXJR-GOSISDBHSA-N
MW278.39 g/mol
LogP4.38
Rot. Bonds4

About (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one

(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one (PubChem CID 102201527) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one.

Molecular Properties

Compound Name(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one
PubChem CID102201527
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one
SMILESCC(C)=CCC[C@@H](C)CC#CC(=O)C#Cc1ccccc1
InChIInChI=1S/C20H22O/c1-17(2)9-7-10-18(3)11-8-14-20(21)16-15-19-12-5-4-6-13-19/h4-6,9,12-13,18H,7,10-11H2,1-3H3/t18-/m1/s1
InChIKeyBKYNKUAQMSCXJR-GOSISDBHSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 142994428
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
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[(4R)-4,8-dimethylnon-7-en-1-ynyl]-trimethylsilane
CID 11390445
benzaldehyde;3,7-dimethyloct-6-enal
CID 87489443
[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
3,7-dimethyloct-6-enenitrile
CID 89052536
methyl (2R)-2-[[(3R)-3,7-dimethyloct-6-enoyl]amino]-2-phenylacetate
CID 10781755
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
(4S)-N-benzyl-4,8-dimethyl-2-oxonon-7-enamide
CID 24776967
2-[(3R)-3,7-dimethyloct-6-enoyl]oxybenzoic acid
CID 125495466
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
CID 56647739
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149

Frequently Asked Questions

What is the IUPAC name of (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one?
The IUPAC name of (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one (CID 102201527) is (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one.
What is the SMILES notation for (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one?
The canonical SMILES for (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one is CC(C)=CCC[C@@H](C)CC#CC(=O)C#Cc1ccccc1.
What is the InChIKey of (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one?
The InChIKey is BKYNKUAQMSCXJR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22O/c1-17(2)9-7-10-18(3)11-8-14-20(21)16-15-19-12-5-4-6-13-19/h4-6,9,12-13,18H,7,10-11H2,1-3H3/t18-/m1/s1.
What are the key properties of (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one?
(7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one has a molecular weight of 278.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7,11-dimethyl-1-phenyldodec-10-en-1,4-diyn-3-one is sourced from PubChem (CID 102201527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).