(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol

C20H30O3 — CID 66561845

IUPAC(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
SMILESCCCCCCC#CC[C@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C20H30O3/c1-3-4-5-6-7-8-9-10-19(21)15-16-23-17-18-11-13-20(22-2)14-12-18/h11-14,19,21H,3-7,10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyGJBPBHMKYIHERT-IBGZPJMESA-N
MW318.46 g/mol
LogP4.33
Rot. Bonds11

About (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol

(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol (PubChem CID 66561845) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol.

Molecular Properties

Compound Name(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
PubChem CID66561845
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
SMILESCCCCCCC#CC[C@H](O)CCOCc1ccc(OC)cc1
InChIInChI=1S/C20H30O3/c1-3-4-5-6-7-8-9-10-19(21)15-16-23-17-18-11-13-20(22-2)14-12-18/h11-14,19,21H,3-7,10,15-17H2,1-2H3/t19-/m0/s1
InChIKeyGJBPBHMKYIHERT-IBGZPJMESA-N
XLogP4.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(4-methoxyphenyl)methoxy]hex-5-yn-3-ol
CID 11042667
1-(4-methoxyphenyl)non-4-yn-2-ol
CID 15536527
1-methoxy-4-(undec-8-ynoxymethyl)benzene
CID 118084775
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
(2R)-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 44629947
6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 11230051
12-[2-[(4-methoxyphenyl)methoxy]ethyl]henicosanoic acid
CID 169097964
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-ol
CID 10878674
(3S)-1-[(4-methoxyphenyl)methoxy]-5-phenylpentan-3-ol
CID 20758158

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol?
The IUPAC name of (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol (CID 66561845) is (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol.
What is the SMILES notation for (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol?
The canonical SMILES for (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol is CCCCCCC#CC[C@H](O)CCOCc1ccc(OC)cc1.
What is the InChIKey of (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol?
The InChIKey is GJBPBHMKYIHERT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H30O3/c1-3-4-5-6-7-8-9-10-19(21)15-16-23-17-18-11-13-20(22-2)14-12-18/h11-14,19,21H,3-7,10,15-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol?
(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol has a molecular weight of 318.46 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol is sourced from PubChem (CID 66561845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).