(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal

C29H38O3 — CID 86746684

IUPAC(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal
SMILESC=C[C@@H](C=C[C@H](CCCCC)OCc1ccccc1)[C@@H](CCC=O)OCc1ccccc1
InChIInChI=1S/C29H38O3/c1-3-5-8-18-28(31-23-25-14-9-6-10-15-25)21-20-27(4-2)29(19-13-22-30)32-24-26-16-11-7-12-17-26/h4,6-7,9-12,14-17,20-22,27-29H,2-3,5,8,13,18-19,23-24H2,1H3/t27-,28-,29+/m0/s1
InChIKeyBTINHAPXJLPEHT-YTCPBCGMSA-N
MW434.62 g/mol
LogP7.07
Rot. Bonds17

About (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal

(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal (PubChem CID 86746684) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal.

Molecular Properties

Compound Name(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal
PubChem CID86746684
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal
SMILESC=C[C@@H](C=C[C@H](CCCCC)OCc1ccccc1)[C@@H](CCC=O)OCc1ccccc1
InChIInChI=1S/C29H38O3/c1-3-5-8-18-28(31-23-25-14-9-6-10-15-25)21-20-27(4-2)29(19-13-22-30)32-24-26-16-11-7-12-17-26/h4,6-7,9-12,14-17,20-22,27-29H,2-3,5,8,13,18-19,23-24H2,1H3/t27-,28-,29+/m0/s1
InChIKeyBTINHAPXJLPEHT-YTCPBCGMSA-N
XLogP7.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11449051
(3Z,5E,7S)-7-phenylmethoxydodeca-3,5-dien-1-ol
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(E,3S,6S)-3-[(1R)-3,3-dimethoxy-1-phenylmethoxypropyl]-6-phenylmethoxyundec-4-en-1-ol
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(2E,4S,6Z)-4-phenylmethoxydodeca-2,6-dienal
CID 66560580
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CID 15977400
4-phenylmethoxyhex-5-en-1-ol
CID 25098808

Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal?
The IUPAC name of (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal (CID 86746684) is (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal.
What is the SMILES notation for (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal?
The canonical SMILES for (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal is C=C[C@@H](C=C[C@H](CCCCC)OCc1ccccc1)[C@@H](CCC=O)OCc1ccccc1.
What is the InChIKey of (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal?
The InChIKey is BTINHAPXJLPEHT-YTCPBCGMSA-N. The full InChI is InChI=1S/C29H38O3/c1-3-5-8-18-28(31-23-25-14-9-6-10-15-25)21-20-27(4-2)29(19-13-22-30)32-24-26-16-11-7-12-17-26/h4,6-7,9-12,14-17,20-22,27-29H,2-3,5,8,13,18-19,23-24H2,1H3/t27-,28-,29+/m0/s1.
What are the key properties of (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal?
(4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal has a molecular weight of 434.62 g/mol, XLogP of 7.07, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S)-5-ethenyl-4,8-bis(phenylmethoxy)tridec-6-enal is sourced from PubChem (CID 86746684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).