1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene

C24H40O5 — CID 118644132

IUPAC1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
SMILESC=C[C@@H](OCC(OCC)OCC)[C@@H](CCCC)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C24H40O5/c1-7-11-12-22(23(8-2)29-18-24(26-9-3)27-10-4)19(5)28-17-20-13-15-21(25-6)16-14-20/h8,13-16,19,22-24H,2,7,9-12,17-18H2,1,3-6H3/t19-,22-,23+/m0/s1
InChIKeyMCOWGGHEUYHAOB-AJSBUHFISA-N
MW408.58 g/mol
LogP5.38
Rot. Bonds17

About 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene

1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene (PubChem CID 118644132) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
PubChem CID118644132
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
SMILESC=C[C@@H](OCC(OCC)OCC)[C@@H](CCCC)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C24H40O5/c1-7-11-12-22(23(8-2)29-18-24(26-9-3)27-10-4)19(5)28-17-20-13-15-21(25-6)16-14-20/h8,13-16,19,22-24H,2,7,9-12,17-18H2,1,3-6H3/t19-,22-,23+/m0/s1
InChIKeyMCOWGGHEUYHAOB-AJSBUHFISA-N
XLogP5.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(2S,3R)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
CID 118644137
1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene
CID 118644093
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
1-(5-ethylnonan-2-yloxymethyl)-4-methoxybenzene
CID 123645301
(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 134243279
(5R)-5-[(4-methoxyphenyl)methoxy]hept-6-enal
CID 71665399
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
butane;1-[(2S)-2-ethoxypropyl]-4-methoxybenzene;prop-1-ene
CID 142022793
[(3S)-hept-1-en-3-yl]oxy-[(3R)-5-[(4-methoxyphenyl)methoxy]pent-1-en-3-yl]oxy-di(propan-2-yl)silane
CID 71812303
1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene (CID 118644132) is 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene is C=C[C@@H](OCC(OCC)OCC)[C@@H](CCCC)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is MCOWGGHEUYHAOB-AJSBUHFISA-N. The full InChI is InChI=1S/C24H40O5/c1-7-11-12-22(23(8-2)29-18-24(26-9-3)27-10-4)19(5)28-17-20-13-15-21(25-6)16-14-20/h8,13-16,19,22-24H,2,7,9-12,17-18H2,1,3-6H3/t19-,22-,23+/m0/s1.
What are the key properties of 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene?
1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 408.58 g/mol, XLogP of 5.38, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 118644132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).