(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol

C21H30O2 — CID 142989068

IUPAC(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
SMILESC=CCc1c(CC#CCC[C@@H](O)CCCCC)cccc1OC
InChIInChI=1S/C21H30O2/c1-4-6-8-15-19(22)16-10-7-9-13-18-14-11-17-21(23-3)20(18)12-5-2/h5,11,14,17,19,22H,2,4,6,8,10,12-13,15-16H2,1,3H3/t19-/m0/s1
InChIKeyHYXZRBSZPZMLDB-IBGZPJMESA-N
MW314.47 g/mol
LogP4.69
Rot. Bonds10

About (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol

(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol (PubChem CID 142989068) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol.

Molecular Properties

Compound Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
PubChem CID142989068
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
SMILESC=CCc1c(CC#CCC[C@@H](O)CCCCC)cccc1OC
InChIInChI=1S/C21H30O2/c1-4-6-8-15-19(22)16-10-7-9-13-18-14-11-17-21(23-3)20(18)12-5-2/h5,11,14,17,19,22H,2,4,6,8,10,12-13,15-16H2,1,3H3/t19-/m0/s1
InChIKeyHYXZRBSZPZMLDB-IBGZPJMESA-N
XLogP4.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
1-(2-methoxyphenyl)hexan-2-ol
CID 62607835
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
CID 56640235
2-(7-methoxydodec-3-yn-2-yl)-1,4-dimethyl-3-prop-2-enylbenzene
CID 157251866
(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
CID 147024301
tert-butyl-[(3-methoxy-2-prop-2-enylphenyl)methoxy]-dimethylsilane
CID 11197121
6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
CID 123260381
2-(2-methoxyphenoxy)-6-prop-2-enylphenol
CID 22672183
(1R)-1-(2,3-dimethoxyphenyl)octan-1-ol
CID 124562849

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol?
The IUPAC name of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol (CID 142989068) is (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol.
What is the SMILES notation for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol?
The canonical SMILES for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol is C=CCc1c(CC#CCC[C@@H](O)CCCCC)cccc1OC.
What is the InChIKey of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol?
The InChIKey is HYXZRBSZPZMLDB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30O2/c1-4-6-8-15-19(22)16-10-7-9-13-18-14-11-17-21(23-3)20(18)12-5-2/h5,11,14,17,19,22H,2,4,6,8,10,12-13,15-16H2,1,3H3/t19-/m0/s1.
What are the key properties of (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol?
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol has a molecular weight of 314.47 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol is sourced from PubChem (CID 142989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).