(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol

C19H28O3 — CID 101412125

IUPAC(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
SMILESCCCCC#C[C@H](O)[C@@H](OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C19H28O3/c1-5-6-7-8-9-18(20)19(15(2)3)22-14-16-10-12-17(21-4)13-11-16/h10-13,15,18-20H,5-7,14H2,1-4H3/t18-,19-/m0/s1
InChIKeyROCLRFCZQVVNCU-OALUTQOASA-N
MW304.43 g/mol
LogP3.79
Rot. Bonds8

About (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol

(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol (PubChem CID 101412125) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
PubChem CID101412125
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol
SMILESCCCCC#C[C@H](O)[C@@H](OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C19H28O3/c1-5-6-7-8-9-18(20)19(15(2)3)22-14-16-10-12-17(21-4)13-11-16/h10-13,15,18-20H,5-7,14H2,1-4H3/t18-,19-/m0/s1
InChIKeyROCLRFCZQVVNCU-OALUTQOASA-N
XLogP3.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.79
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

(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
1-(4-methoxyphenyl)non-4-yn-2-ol
CID 15536527
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
[4-[[(2R)-tetradec-3-yn-2-yl]oxymethyl]phenyl]methanol
CID 54444737
(2R,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhept-5-yn-1-ol
CID 102590404
(3S)-1-[(4-methoxyphenyl)methoxy]dodec-5-yn-3-ol
CID 66561845
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
CID 174269640
CID 174269640
1-(1-ethyl-5-methoxyindol-2-yl)-2-methyloct-3-yn-1-ol
CID 135071669
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol?
The IUPAC name of (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol (CID 101412125) is (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol.
What is the SMILES notation for (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol?
The canonical SMILES for (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol is CCCCC#C[C@H](O)[C@@H](OCc1ccc(OC)cc1)C(C)C.
What is the InChIKey of (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol?
The InChIKey is ROCLRFCZQVVNCU-OALUTQOASA-N. The full InChI is InChI=1S/C19H28O3/c1-5-6-7-8-9-18(20)19(15(2)3)22-14-16-10-12-17(21-4)13-11-16/h10-13,15,18-20H,5-7,14H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol?
(3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol has a molecular weight of 304.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(4-methoxyphenyl)methoxy]-2-methyldec-5-yn-4-ol is sourced from PubChem (CID 101412125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).