7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene

C20H40O3 — CID 150080825

IUPAC7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene
SMILESCC=CC(CCC(CCCCCCCC)C(C)(OC)OC)OC
InChIInChI=1S/C20H40O3/c1-7-9-10-11-12-13-15-18(20(3,22-5)23-6)16-17-19(21-4)14-8-2/h8,14,18-19H,7,9-13,15-17H2,1-6H3
InChIKeyDRFPJNQKDNYRIT-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.73
Rot. Bonds15

About 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene

7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene (PubChem CID 150080825) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene.

Molecular Properties

Compound Name7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene
PubChem CID150080825
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene
SMILESCC=CC(CCC(CCCCCCCC)C(C)(OC)OC)OC
InChIInChI=1S/C20H40O3/c1-7-9-10-11-12-13-15-18(20(3,22-5)23-6)16-17-19(21-4)14-8-2/h8,14,18-19H,7,9-13,15-17H2,1-6H3
InChIKeyDRFPJNQKDNYRIT-UHFFFAOYSA-N
XLogP5.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,6R)-2-ethenyl-3-ethyl-4-(methoxymethoxy)-6-[(E,2S,3R,4S)-3-methoxy-4-methyloct-6-en-2-yl]oxane
CID 46855104
(6E,8E,10R)-1,1-diethoxy-5-(methoxymethoxy)-10-methylhexadeca-6,8-diene
CID 166444574
2,4-dimethylpentan-3-yl [(E)-docos-9-en-11-yl] carbonate
CID 58356857
2,4-dimethylpentan-3-yl [(Z)-docos-9-en-11-yl] carbonate
CID 58356920
[(E)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate
CID 58356933
(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol
CID 89311256
4-(7-Methyloctyl)-3-propan-2-yloxycyclohexene
CID 117727160
[(Z)-docos-9-en-11-yl] 3-methylbutan-2-yl carbonate
CID 130432173
[(5Z,8Z)-10-methoxy-2,4-dimethylundeca-5,8-dien-2-yl] (2-methyl-4-propyloctan-3-yl) carbonate
CID 138486306
1-[dec-9-enoxy-[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-4-methoxycyclohexane
CID 140427863
methane;(E,5S,6R,7S,8R)-6-methoxy-5,7,8-trimethyl-10-[(Z,4R)-4-methylhex-2-enyl]peroxydec-2-ene
CID 143318262
4-(1,1-Dimethoxyethyl)-1-methoxy-5-prop-1-enyldodecane
CID 149827538

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene?
The IUPAC name of 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene (CID 150080825) is 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene.
What is the SMILES notation for 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene?
The canonical SMILES for 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene is CC=CC(CCC(CCCCCCCC)C(C)(OC)OC)OC.
What is the InChIKey of 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene?
The InChIKey is DRFPJNQKDNYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-7-9-10-11-12-13-15-18(20(3,22-5)23-6)16-17-19(21-4)14-8-2/h8,14,18-19H,7,9-13,15-17H2,1-6H3.
What are the key properties of 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene?
7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene has a molecular weight of 328.54 g/mol, XLogP of 5.73, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-dimethoxyethyl)-4-methoxypentadec-2-ene is sourced from PubChem (CID 150080825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).