[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate

C14H23NO4 — CID 10754452

IUPAC[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-12(9-8-10(3)4)19-13(16)11(5)15-14(17)18-7-2/h6,11-12H,1,3,7-9H2,2,4-5H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyHQJTVIKHAPGQIX-NWDGAFQWSA-N
MW269.34 g/mol
LogP2.58
Rot. Bonds8

About [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate

[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate (PubChem CID 10754452) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate
PubChem CID10754452
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate
SMILESC=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)OCC
InChIInChI=1S/C14H23NO4/c1-6-12(9-8-10(3)4)19-13(16)11(5)15-14(17)18-7-2/h6,11-12H,1,3,7-9H2,2,4-5H3,(H,15,17)/t11-,12+/m0/s1
InChIKeyHQJTVIKHAPGQIX-NWDGAFQWSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate?
The IUPAC name of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate (CID 10754452) is [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate.
What is the SMILES notation for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate?
The canonical SMILES for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate is C=C[C@H](CCC(=C)C)OC(=O)[C@H](C)NC(=O)OCC.
What is the InChIKey of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate?
The InChIKey is HQJTVIKHAPGQIX-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H23NO4/c1-6-12(9-8-10(3)4)19-13(16)11(5)15-14(17)18-7-2/h6,11-12H,1,3,7-9H2,2,4-5H3,(H,15,17)/t11-,12+/m0/s1.
What are the key properties of [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate?
[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate has a molecular weight of 269.34 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)propanoate is sourced from PubChem (CID 10754452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).