(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal

C20H32O2 — CID 11120270

IUPAC(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal
SMILESC=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C=C(\C=O)C(C)C
InChIInChI=1S/C20H32O2/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,14-15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+/t20-/m0/s1
InChIKeyMISPESOZCIDXNX-VUXRERSLSA-N
MW304.47 g/mol
LogP5.16
Rot. Bonds10

About (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal

(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal (PubChem CID 11120270) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal.

Molecular Properties

Compound Name(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal
PubChem CID11120270
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal
SMILESC=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C=C(\C=O)C(C)C
InChIInChI=1S/C20H32O2/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,14-15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+/t20-/m0/s1
InChIKeyMISPESOZCIDXNX-VUXRERSLSA-N
XLogP5.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal?
The IUPAC name of (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal (CID 11120270) is (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal.
What is the SMILES notation for (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal?
The canonical SMILES for (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal is C=C(C)[C@@H](O)CC/C(C)=C/CC/C(C)=C/C=C(\C=O)C(C)C.
What is the InChIKey of (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal?
The InChIKey is MISPESOZCIDXNX-VUXRERSLSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,14-15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+/t20-/m0/s1.
What are the key properties of (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal?
(2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal has a molecular weight of 304.47 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E,12S)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenal is sourced from PubChem (CID 11120270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).