N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide

C18H27NO3 — CID 58139535

IUPACN-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide
SMILESC#CC(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-6-8-11-14(20)12-9-10-13-15(21)17(18(3,4)5)19-16(22)7-2/h2,6,8-10,14,17,20H,11-13H2,1,3-5H3,(H,19,22)/b8-6-,10-9-/t14-,17+/m0/s1
InChIKeyZXXHECMKMPULGL-WUMNNDNLSA-N
MW305.42 g/mol
LogP2.38
Rot. Bonds8

About N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide

N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide (PubChem CID 58139535) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide
PubChem CID58139535
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide
SMILESC#CC(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C
InChIInChI=1S/C18H27NO3/c1-6-8-11-14(20)12-9-10-13-15(21)17(18(3,4)5)19-16(22)7-2/h2,6,8-10,14,17,20H,11-13H2,1,3-5H3,(H,19,22)/b8-6-,10-9-/t14-,17+/m0/s1
InChIKeyZXXHECMKMPULGL-WUMNNDNLSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide with MolForge

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Related Compounds

(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
CID 88976145
(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
CID 58139641
(Z)-1-aminohex-4-en-2-ol
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CID 73301984
(E)-N-tert-butyl-2-(trifluoromethyl)hex-4-enamide
CID 11241866
molecular hydrogen;N-propan-2-ylprop-2-ynamide
CID 164911738
5-hydroxy-6,6-dimethylhept-1-yn-4-one
CID 103456164
(2Z,4Z,6E,8S)-N-[(3S,6Z,9S,11Z)-2,2-dimethyl-4-oxo-9-propan-2-yloxytrideca-6,11-dien-3-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
CID 164954935
19-hydroxytricos-21-enoic acid
CID 169277159
2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
CID 141425986
(E)-2-methylhept-5-en-3-ol
CID 12592438
N-(3-methylpentan-2-yl)prop-2-ynamide
CID 126988457

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide?
The IUPAC name of N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide (CID 58139535) is N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide.
What is the SMILES notation for N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide?
The canonical SMILES for N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide is C#CC(=O)N[C@H](C(=O)C/C=C\C[C@@H](O)C/C=C\C)C(C)(C)C.
What is the InChIKey of N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide?
The InChIKey is ZXXHECMKMPULGL-WUMNNDNLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-8-11-14(20)12-9-10-13-15(21)17(18(3,4)5)19-16(22)7-2/h2,6,8-10,14,17,20H,11-13H2,1,3-5H3,(H,19,22)/b8-6-,10-9-/t14-,17+/m0/s1.
What are the key properties of N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide?
N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide has a molecular weight of 305.42 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6Z,9S,11Z)-9-hydroxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]prop-2-ynamide is sourced from PubChem (CID 58139535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).