methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate

C14H22O2 — CID 102502360

IUPACmethyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C14H22O2/c1-10(2)12-6-5-11(3)13(9-12)7-8-14(15)16-4/h7-12H,5-6H2,1-4H3/b8-7+/t11-,12+/m0/s1
InChIKeyQNISJXCTOUVUJO-ADYIUWEDSA-N
MW222.33 g/mol
LogP3.34
Rot. Bonds3

About methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate

methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate (PubChem CID 102502360) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate
PubChem CID102502360
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namemethyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/C1=C[C@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C14H22O2/c1-10(2)12-6-5-11(3)13(9-12)7-8-14(15)16-4/h7-12H,5-6H2,1-4H3/b8-7+/t11-,12+/m0/s1
InChIKeyQNISJXCTOUVUJO-ADYIUWEDSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pent-2-enoate
CID 171108788
methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
CID 174930250
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
CID 70390083
methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
CID 58782830
methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
CID 13449435
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
methyl (E)-3-[5-(cyclohexanecarbonylamino)-2-methylphenyl]prop-2-enoate
CID 126716987
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate (CID 102502360) is methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate is COC(=O)/C=C/C1=C[C@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate?
The InChIKey is QNISJXCTOUVUJO-ADYIUWEDSA-N. The full InChI is InChI=1S/C14H22O2/c1-10(2)12-6-5-11(3)13(9-12)7-8-14(15)16-4/h7-12H,5-6H2,1-4H3/b8-7+/t11-,12+/m0/s1.
What are the key properties of methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate?
methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate has a molecular weight of 222.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S,6S)-6-methyl-3-propan-2-ylcyclohexen-1-yl]prop-2-enoate is sourced from PubChem (CID 102502360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).