(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one

C18H23NO — CID 88709984

IUPAC(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one
SMILESC=CC=C(C=Cc1ccccc1)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C18H23NO/c1-4-9-16(18(20)17(19)14(3)5-2)13-12-15-10-7-6-8-11-15/h4,6-14,17H,1,5,19H2,2-3H3/t14-,17-/m0/s1
InChIKeyOPPNVSNXUPSVQU-YOEHRIQHSA-N
MW269.39 g/mol
LogP3.75
Rot. Bonds7

About (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one

(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one (PubChem CID 88709984) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one.

Molecular Properties

Compound Name(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one
PubChem CID88709984
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one
SMILESC=CC=C(C=Cc1ccccc1)C(=O)[C@@H](N)[C@@H](C)CC
InChIInChI=1S/C18H23NO/c1-4-9-16(18(20)17(19)14(3)5-2)13-12-15-10-7-6-8-11-15/h4,6-14,17H,1,5,19H2,2-3H3/t14-,17-/m0/s1
InChIKeyOPPNVSNXUPSVQU-YOEHRIQHSA-N
XLogP3.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethenyl (2S)-2-methylbutanoate
CID 175008334
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
[(1Z,3E,4Z)-3-prop-2-enylidenehepta-1,4-dienyl]benzene
CID 155701401
(E)-3-phenylprop-2-enamide;1-phenylpropylbenzene
CID 142088142
4-(aminomethyl)-1-phenylhex-1-en-3-one
CID 174415908
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one?
The IUPAC name of (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one (CID 88709984) is (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one.
What is the SMILES notation for (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one?
The canonical SMILES for (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one is C=CC=C(C=Cc1ccccc1)C(=O)[C@@H](N)[C@@H](C)CC.
What is the InChIKey of (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one?
The InChIKey is OPPNVSNXUPSVQU-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H23NO/c1-4-9-16(18(20)17(19)14(3)5-2)13-12-15-10-7-6-8-11-15/h4,6-14,17H,1,5,19H2,2-3H3/t14-,17-/m0/s1.
What are the key properties of (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one?
(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one has a molecular weight of 269.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one is sourced from PubChem (CID 88709984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).