[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate

C18H22O4 — CID 11514975

IUPAC[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@H](C=C)Oc1ccc(OC)c(C)c1C
InChIInChI=1S/C18H22O4/c1-7-14(15(8-2)22-18(19)9-3)21-17-11-10-16(20-6)12(4)13(17)5/h7-11,14-15H,1-3H2,4-6H3/t14-,15-/m0/s1
InChIKeySKRFOLZGEGZPKG-GJZGRUSLSA-N
MW302.37 g/mol
LogP3.53
Rot. Bonds8

About [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate

[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate (PubChem CID 11514975) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate
PubChem CID11514975
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C=C)[C@H](C=C)Oc1ccc(OC)c(C)c1C
InChIInChI=1S/C18H22O4/c1-7-14(15(8-2)22-18(19)9-3)21-17-11-10-16(20-6)12(4)13(17)5/h7-11,14-15H,1-3H2,4-6H3/t14-,15-/m0/s1
InChIKeySKRFOLZGEGZPKG-GJZGRUSLSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(6-bromo-2-hydroxy-3-methoxyphenyl) prop-2-enoate
CID 175096593
1-phenylethyl prop-2-enoate
CID 175321764
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
(2,4-dimethoxy-6-methylnaphthalen-1-yl) prop-2-enoate
CID 163406495
4-methoxy-2,3-dimethyl-N-prop-2-enylbenzamide
CID 110763144
[methoxy(phenyl)methyl] prop-2-enoate;prop-2-enoic acid
CID 159520635
1-(2-hydroxyphenoxy)ethyl prop-2-enoate
CID 18934210
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
3-methoxy-4-propan-2-yloxy-N,N-bis(prop-2-enyl)benzamide
CID 78784416

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate?
The IUPAC name of [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate (CID 11514975) is [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate.
What is the SMILES notation for [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate?
The canonical SMILES for [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate is C=CC(=O)O[C@@H](C=C)[C@H](C=C)Oc1ccc(OC)c(C)c1C.
What is the InChIKey of [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate?
The InChIKey is SKRFOLZGEGZPKG-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22O4/c1-7-14(15(8-2)22-18(19)9-3)21-17-11-10-16(20-6)12(4)13(17)5/h7-11,14-15H,1-3H2,4-6H3/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate?
[(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate has a molecular weight of 302.37 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(4-methoxy-2,3-dimethylphenoxy)hexa-1,5-dien-3-yl] prop-2-enoate is sourced from PubChem (CID 11514975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).