[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate

C23H40O4 — CID 46210650

IUPAC[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate
SMILESC=CC[C@H](CCCCCCC)OC(=O)CCC[C@H](C=C)OC1CCCCO1
InChIInChI=1S/C23H40O4/c1-4-7-8-9-10-15-21(14-5-2)26-22(24)17-13-16-20(6-3)27-23-18-11-12-19-25-23/h5-6,20-21,23H,2-4,7-19H2,1H3/t20-,21+,23?/m0/s1
InChIKeyWHWPAVOOJXXGJI-ZOAFEQKISA-N
MW380.57 g/mol
LogP6.10
Rot. Bonds16

About [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate

[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate (PubChem CID 46210650) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate.

Molecular Properties

Compound Name[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate
PubChem CID46210650
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate
SMILESC=CC[C@H](CCCCCCC)OC(=O)CCC[C@H](C=C)OC1CCCCO1
InChIInChI=1S/C23H40O4/c1-4-7-8-9-10-15-21(14-5-2)26-22(24)17-13-16-20(6-3)27-23-18-11-12-19-25-23/h5-6,20-21,23H,2-4,7-19H2,1H3/t20-,21+,23?/m0/s1
InChIKeyWHWPAVOOJXXGJI-ZOAFEQKISA-N
XLogP6.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate?
The IUPAC name of [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate (CID 46210650) is [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate.
What is the SMILES notation for [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate?
The canonical SMILES for [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate is C=CC[C@H](CCCCCCC)OC(=O)CCC[C@H](C=C)OC1CCCCO1.
What is the InChIKey of [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate?
The InChIKey is WHWPAVOOJXXGJI-ZOAFEQKISA-N. The full InChI is InChI=1S/C23H40O4/c1-4-7-8-9-10-15-21(14-5-2)26-22(24)17-13-16-20(6-3)27-23-18-11-12-19-25-23/h5-6,20-21,23H,2-4,7-19H2,1H3/t20-,21+,23?/m0/s1.
What are the key properties of [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate?
[(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate has a molecular weight of 380.57 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-undec-1-en-4-yl] (5R)-5-(oxan-2-yloxy)hept-6-enoate is sourced from PubChem (CID 46210650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).