benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate

C38H48O4 — CID 11180597

IUPACbenzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
SMILESCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@@H](/C=C/C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H48O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-30-33-21-14-11-15-22-33)37(41-31-34-23-16-12-17-24-34)28-29-38(39)42-32-35-25-18-13-19-26-35/h11-29,36-37H,2-10,30-32H2,1H3/b27-20+,29-28+/t36-,37-/m1/s1
InChIKeyPBKMBDGHYOTRGN-AFTNGNBXSA-N
MW568.80 g/mol
LogP9.54
Rot. Bonds21

About benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate

benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate (PubChem CID 11180597) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate.

Molecular Properties

Compound Namebenzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
PubChem CID11180597
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Namebenzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
SMILESCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@@H](/C=C/C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H48O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-30-33-21-14-11-15-22-33)37(41-31-34-23-16-12-17-24-34)28-29-38(39)42-32-35-25-18-13-19-26-35/h11-29,36-37H,2-10,30-32H2,1H3/b27-20+,29-28+/t36-,37-/m1/s1
InChIKeyPBKMBDGHYOTRGN-AFTNGNBXSA-N
XLogP9.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 59.54
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl hex-2-enoate
CID 3828590
ethyl (E,4R,5R)-5-hydroxy-4-phenylmethoxyoct-2-enoate
CID 101460946
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
ethyl (2E,4R,5R,6S,7E)-9-oxo-4,5,6-tris(phenylmethoxy)deca-2,7-dienoate
CID 101166628
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687
benzyl (Z,2R,3S)-3-[dimethyl(phenyl)silyl]-2-hexylhexadec-4-enoate
CID 14610775
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542

Frequently Asked Questions

What is the IUPAC name of benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate?
The IUPAC name of benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate (CID 11180597) is benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate.
What is the SMILES notation for benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate?
The canonical SMILES for benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate is CCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@@H](/C=C/C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate?
The InChIKey is PBKMBDGHYOTRGN-AFTNGNBXSA-N. The full InChI is InChI=1S/C38H48O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-30-33-21-14-11-15-22-33)37(41-31-34-23-16-12-17-24-34)28-29-38(39)42-32-35-25-18-13-19-26-35/h11-29,36-37H,2-10,30-32H2,1H3/b27-20+,29-28+/t36-,37-/m1/s1.
What are the key properties of benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate?
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate has a molecular weight of 568.80 g/mol, XLogP of 9.54, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate is sourced from PubChem (CID 11180597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).