methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate

C13H19NO3 — CID 89492998

IUPACmethyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate
SMILESC=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(C)=O
InChIInChI=1S/C13H19NO3/c1-5-7-8-11(6-2)9-12(10(3)15)14-13(16)17-4/h5-8,12H,2,9H2,1,3-4H3,(H,14,16)/b7-5-,11-8+/t12-/m0/s1
InChIKeyVWWVANUUOJBZFT-ZWNMQTDASA-N
MW237.30 g/mol
LogP2.38
Rot. Bonds6

About methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate

methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate (PubChem CID 89492998) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate
PubChem CID89492998
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate
SMILESC=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(C)=O
InChIInChI=1S/C13H19NO3/c1-5-7-8-11(6-2)9-12(10(3)15)14-13(16)17-4/h5-8,12H,2,9H2,1,3-4H3,(H,14,16)/b7-5-,11-8+/t12-/m0/s1
InChIKeyVWWVANUUOJBZFT-ZWNMQTDASA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate?
The IUPAC name of methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate (CID 89492998) is methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate is C=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(C)=O.
What is the InChIKey of methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate?
The InChIKey is VWWVANUUOJBZFT-ZWNMQTDASA-N. The full InChI is InChI=1S/C13H19NO3/c1-5-7-8-11(6-2)9-12(10(3)15)14-13(16)17-4/h5-8,12H,2,9H2,1,3-4H3,(H,14,16)/b7-5-,11-8+/t12-/m0/s1.
What are the key properties of methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate?
methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate has a molecular weight of 237.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,5Z,7Z)-5-ethenyl-2-oxonona-5,7-dien-3-yl]carbamate is sourced from PubChem (CID 89492998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).