[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid

C14H23NO4 — CID 154193909

IUPAC[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid
SMILESC=CCC[C@@H](C)C[C@H](NC(=O)O)[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C14H23NO4/c1-4-5-6-9(2)7-11(15-14(17)18)12-8-10(3)13(16)19-12/h4,9-12,15H,1,5-8H2,2-3H3,(H,17,18)/t9-,10-,11+,12+/m1/s1
InChIKeyXBVYTCFFRWMJMR-WYUUTHIRSA-N
MW269.34 g/mol
LogP2.57
Rot. Bonds7

About [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid

[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid (PubChem CID 154193909) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid
PubChem CID154193909
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid
SMILESC=CCC[C@@H](C)C[C@H](NC(=O)O)[C@@H]1C[C@@H](C)C(=O)O1
InChIInChI=1S/C14H23NO4/c1-4-5-6-9(2)7-11(15-14(17)18)12-8-10(3)13(16)19-12/h4,9-12,15H,1,5-8H2,2-3H3,(H,17,18)/t9-,10-,11+,12+/m1/s1
InChIKeyXBVYTCFFRWMJMR-WYUUTHIRSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid?
The IUPAC name of [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid (CID 154193909) is [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid.
What is the SMILES notation for [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid?
The canonical SMILES for [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid is C=CCC[C@@H](C)C[C@H](NC(=O)O)[C@@H]1C[C@@H](C)C(=O)O1.
What is the InChIKey of [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid?
The InChIKey is XBVYTCFFRWMJMR-WYUUTHIRSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-5-6-9(2)7-11(15-14(17)18)12-8-10(3)13(16)19-12/h4,9-12,15H,1,5-8H2,2-3H3,(H,17,18)/t9-,10-,11+,12+/m1/s1.
What are the key properties of [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid?
[(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid has a molecular weight of 269.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methyl-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]hept-6-enyl]carbamic acid is sourced from PubChem (CID 154193909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).