7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol

C21H30O2 — CID 56647739

IUPAC7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
SMILESCC(C)=CCCC(C)CC(O)CC#CCOCc1ccccc1
InChIInChI=1S/C21H30O2/c1-18(2)10-9-11-19(3)16-21(22)14-7-8-15-23-17-20-12-5-4-6-13-20/h4-6,10,12-13,19,21-22H,9,11,14-17H2,1-3H3
InChIKeyCQUJJMGCOQPJFW-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.73
Rot. Bonds9

About 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol

7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol (PubChem CID 56647739) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol.

Molecular Properties

Compound Name7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
PubChem CID56647739
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
SMILESCC(C)=CCCC(C)CC(O)CC#CCOCc1ccccc1
InChIInChI=1S/C21H30O2/c1-18(2)10-9-11-19(3)16-21(22)14-7-8-15-23-17-20-12-5-4-6-13-20/h4-6,10,12-13,19,21-22H,9,11,14-17H2,1-3H3
InChIKeyCQUJJMGCOQPJFW-UHFFFAOYSA-N
XLogP4.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.73
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

3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
benzyl N-(2,6-dimethylhept-5-enyl)carbamate
CID 19049058
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
2,6-dimethyl-8-phenylmethoxyoct-2-enal
CID 71442461
5-methyl-1-phenylmethoxyhexan-3-ol
CID 121302735
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
(4S)-6-methyl-1-phenylmethoxyheptan-4-ol
CID 11322322

Frequently Asked Questions

What is the IUPAC name of 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol?
The IUPAC name of 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol (CID 56647739) is 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol.
What is the SMILES notation for 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol?
The canonical SMILES for 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol is CC(C)=CCCC(C)CC(O)CC#CCOCc1ccccc1.
What is the InChIKey of 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol?
The InChIKey is CQUJJMGCOQPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-18(2)10-9-11-19(3)16-21(22)14-7-8-15-23-17-20-12-5-4-6-13-20/h4-6,10,12-13,19,21-22H,9,11,14-17H2,1-3H3.
What are the key properties of 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol?
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol has a molecular weight of 314.47 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol is sourced from PubChem (CID 56647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).