2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane

C21H36O2 — CID 169080800

IUPAC2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane
SMILESC=CCCCC(CCCC=C)(CC1CC(C)O1)CC1CC(C)O1
InChIInChI=1S/C21H36O2/c1-5-7-9-11-21(12-10-8-6-2,15-19-13-17(3)22-19)16-20-14-18(4)23-20/h5-6,17-20H,1-2,7-16H2,3-4H3
InChIKeyNHZVGOCNAHBJMA-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.82
Rot. Bonds12

About 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane

2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane (PubChem CID 169080800) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane.

Molecular Properties

Compound Name2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane
PubChem CID169080800
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane
SMILESC=CCCCC(CCCC=C)(CC1CC(C)O1)CC1CC(C)O1
InChIInChI=1S/C21H36O2/c1-5-7-9-11-21(12-10-8-6-2,15-19-13-17(3)22-19)16-20-14-18(4)23-20/h5-6,17-20H,1-2,7-16H2,3-4H3
InChIKeyNHZVGOCNAHBJMA-UHFFFAOYSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(trimethylsilyl)hex-5-enyl-trimethylsilane
CID 71440889
N,5-dimethyl-2-(2-methylhept-6-en-2-yl)cyclohexan-1-amine
CID 64764257
2,2-bis(trimethylsilyloxymethyl)oct-7-enoxy-trimethylsilane
CID 140749420
2-(4-methyloxetan-2-yl)ethyl prop-2-enoate
CID 121410457
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
2-(hydroxymethyl)-2-non-8-enylpropane-1,3-diol
CID 11521477
2,2-dimethylhept-6-en-1-ol
CID 12063159
5-but-3-enyl-3-iodo-2-methyloxolane;methane
CID 144952754
2-(2,2-diethylpent-4-enyl)oxirane
CID 135036656
(2S)-2-[(4R,5R)-5-[(2S)-2-hydroxyhept-6-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 11954720
9-bromo-6,6-dimethylnon-1-ene
CID 170848048
2-non-8-enyloxirane
CID 86075301

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane?
The IUPAC name of 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane (CID 169080800) is 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane.
What is the SMILES notation for 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane?
The canonical SMILES for 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane is C=CCCCC(CCCC=C)(CC1CC(C)O1)CC1CC(C)O1.
What is the InChIKey of 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane?
The InChIKey is NHZVGOCNAHBJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-7-9-11-21(12-10-8-6-2,15-19-13-17(3)22-19)16-20-14-18(4)23-20/h5-6,17-20H,1-2,7-16H2,3-4H3.
What are the key properties of 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane?
2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane has a molecular weight of 320.52 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(4-methyloxetan-2-yl)methyl]-2-pent-4-enylhept-6-enyl]oxetane is sourced from PubChem (CID 169080800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).