(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal

C20H32O2 — CID 162940471

IUPAC(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal
SMILESC/C(=C/C=O)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C20H32O2/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-9+,17-10+,18-14-/t19-/m0/s1
InChIKeyYSJWBHJPPCIDPA-HMYVTKJCSA-N
MW304.47 g/mol
LogP5.54
Rot. Bonds10

About (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal

(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal (PubChem CID 162940471) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal.

Molecular Properties

Compound Name(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal
PubChem CID162940471
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal
SMILESC/C(=C/C=O)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C20H32O2/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-9+,17-10+,18-14-/t19-/m0/s1
InChIKeyYSJWBHJPPCIDPA-HMYVTKJCSA-N
XLogP5.54
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal?
The IUPAC name of (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal (CID 162940471) is (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal.
What is the SMILES notation for (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal?
The canonical SMILES for (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal is C/C(=C/C=O)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal?
The InChIKey is YSJWBHJPPCIDPA-HMYVTKJCSA-N. The full InChI is InChI=1S/C20H32O2/c1-16(9-7-11-18(3)14-15-21)8-6-10-17(2)12-13-19-20(4,5)22-19/h9-10,14-15,19H,6-8,11-13H2,1-5H3/b16-9+,17-10+,18-14-/t19-/m0/s1.
What are the key properties of (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal?
(2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal has a molecular weight of 304.47 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,10E)-13-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-2,6,10-trienal is sourced from PubChem (CID 162940471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).