ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate

C17H24O2 — CID 11448350

IUPACethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@@](CC(=O)OCC)(c1ccccc1)C(C)C
InChIInChI=1S/C17H24O2/c1-5-12-17(14(3)4,13-16(18)19-6-2)15-10-8-7-9-11-15/h5,7-12,14H,6,13H2,1-4H3/b12-5+/t17-/m0/s1
InChIKeySHSYLBZYKBOZBT-QJXUFPCYSA-N
MW260.38 g/mol
LogP4.11
Rot. Bonds6

About ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate

ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate (PubChem CID 11448350) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
PubChem CID11448350
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nameethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
SMILESC/C=C/[C@@](CC(=O)OCC)(c1ccccc1)C(C)C
InChIInChI=1S/C17H24O2/c1-5-12-17(14(3)4,13-16(18)19-6-2)15-10-8-7-9-11-15/h5,7-12,14H,6,13H2,1-4H3/b12-5+/t17-/m0/s1
InChIKeySHSYLBZYKBOZBT-QJXUFPCYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-3-phenylhex-4-enoate
CID 66650446
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404
ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234
ethyl 3-chloro-6-methyl-3-phenylheptanoate
CID 57008076
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377
ethyl 3-(ethylamino)-5-methyl-3-phenylhexanoate
CID 65233940
ethyl 5-[di(propan-2-yl)amino]-3,3-diphenylpentanoate
CID 10215894
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
5-O-ethyl 1-O-methyl (2S,3S)-2-ethyl-3-hydroxy-3-phenylpentanedioate
CID 11716297
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
CID 14593774
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
ethyl 3-(2-bromophenyl)-3-hydroxy-3-phenylpropanoate
CID 102412333

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate?
The IUPAC name of ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate (CID 11448350) is ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate is C/C=C/[C@@](CC(=O)OCC)(c1ccccc1)C(C)C.
What is the InChIKey of ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate?
The InChIKey is SHSYLBZYKBOZBT-QJXUFPCYSA-N. The full InChI is InChI=1S/C17H24O2/c1-5-12-17(14(3)4,13-16(18)19-6-2)15-10-8-7-9-11-15/h5,7-12,14H,6,13H2,1-4H3/b12-5+/t17-/m0/s1.
What are the key properties of ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate?
ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate is sourced from PubChem (CID 11448350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).