1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate

C17H26O3 — CID 67944883

IUPAC1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
SMILESC/C=C/c1ccc(OC)cc1.CCCCCOC(C)=O
InChIInChI=1S/C10H12O.C7H14O2/c1-3-4-9-5-7-10(11-2)8-6-9;1-3-4-5-6-9-7(2)8/h3-8H,1-2H3;3-6H2,1-2H3/b4-3+;
InChIKeyHQALYNFKMYKTRU-BJILWQEISA-N
MW278.39 g/mol
LogP4.47
Rot. Bonds6

About 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate

1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate (PubChem CID 67944883) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate.

Molecular Properties

Compound Name1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
PubChem CID67944883
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate
SMILESC/C=C/c1ccc(OC)cc1.CCCCCOC(C)=O
InChIInChI=1S/C10H12O.C7H14O2/c1-3-4-9-5-7-10(11-2)8-6-9;1-3-4-5-6-9-7(2)8/h3-8H,1-2H3;3-6H2,1-2H3/b4-3+;
InChIKeyHQALYNFKMYKTRU-BJILWQEISA-N
XLogP4.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
1-methoxy-4-prop-1-enylbenzene
CID 67322568
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
pentyl (E)-3-(4-methoxyphenyl)prop-2-enoate;tetrapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153-heptaheptacontayne
CID 163634936
[(Z)-4-chloro-5-(4-methoxyphenyl)pent-4-enyl] acetate
CID 138974364
icosyl 4-methoxybenzoate
CID 71438594
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
CID 68852515
1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
CID 144942641
10-(2-fluoro-4-prop-1-enylphenoxy)decyl acetate
CID 59638882
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate?
The IUPAC name of 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate (CID 67944883) is 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate.
What is the SMILES notation for 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate?
The canonical SMILES for 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate is C/C=C/c1ccc(OC)cc1.CCCCCOC(C)=O.
What is the InChIKey of 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate?
The InChIKey is HQALYNFKMYKTRU-BJILWQEISA-N. The full InChI is InChI=1S/C10H12O.C7H14O2/c1-3-4-9-5-7-10(11-2)8-6-9;1-3-4-5-6-9-7(2)8/h3-8H,1-2H3;3-6H2,1-2H3/b4-3+;.
What are the key properties of 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate?
1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate has a molecular weight of 278.39 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(E)-prop-1-enyl]benzene;pentyl acetate is sourced from PubChem (CID 67944883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).