(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid

C24H38O5 — CID 155516720

IUPAC(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid
SMILESCC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(=O)O)[C@H](C)C1
InChIInChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14-,21-9-/t16-,17-,18+,20-,23+/m0/s1
InChIKeyDGSITCBUNUVDBA-QCCVYROPSA-N
MW406.56 g/mol
LogP5.48
Rot. Bonds11

About (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid

(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid (PubChem CID 155516720) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid
PubChem CID155516720
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid
SMILESCC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(=O)O)[C@H](C)C1
InChIInChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14-,21-9-/t16-,17-,18+,20-,23+/m0/s1
InChIKeyDGSITCBUNUVDBA-QCCVYROPSA-N
XLogP5.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid?
The IUPAC name of (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid (CID 155516720) is (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid.
What is the SMILES notation for (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid?
The canonical SMILES for (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid is CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C\C(=C\C=C\CC(=O)O)C(=O)O)[C@H](C)C1.
What is the InChIKey of (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid?
The InChIKey is DGSITCBUNUVDBA-QCCVYROPSA-N. The full InChI is InChI=1S/C24H38O5/c1-6-16(2)11-17(3)12-20-13-18(4)23(29-15-20)19(5)14-21(24(27)28)9-7-8-10-22(25)26/h7-9,14,16-18,20,23H,6,10-13,15H2,1-5H3,(H,25,26)(H,27,28)/b8-7+,19-14-,21-9-/t16-,17-,18+,20-,23+/m0/s1.
What are the key properties of (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid?
(2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid has a molecular weight of 406.56 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-[(Z)-2-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]prop-1-enyl]hepta-2,4-dienedioic acid is sourced from PubChem (CID 155516720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).