[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate

C18H22O2 — CID 162820446

IUPAC[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate
SMILESC=C1C=C[C@@H](C(C)C)C[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C18H22O2/c1-13(2)16-10-9-14(3)17(12-16)20-18(19)11-15-7-5-4-6-8-15/h4-10,13,16-17H,3,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyLRIJTJALEPQHJR-SJORKVTESA-N
MW270.37 g/mol
LogP3.93
Rot. Bonds4

About [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate

[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate (PubChem CID 162820446) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate
PubChem CID162820446
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate
SMILESC=C1C=C[C@@H](C(C)C)C[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C18H22O2/c1-13(2)16-10-9-14(3)17(12-16)20-18(19)11-15-7-5-4-6-8-15/h4-10,13,16-17H,3,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyLRIJTJALEPQHJR-SJORKVTESA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Allyl phenylacetate
CID 15717
Methyl phenylacetate
CID 7559
Phenethyl phenylacetate
CID 7601
Phenethyl hexanoate
CID 61384
Phenylethyl 2-methylbutyrate
CID 520148
Ethyl phenylacetate
CID 7590
Benzyl phenylacetate
CID 60999
Isopropyl Phenylacetate
CID 62553
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Phenylethyl isovalerate
CID 8792
Benzyl hexanoate
CID 23367

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate?
The IUPAC name of [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate (CID 162820446) is [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate.
What is the SMILES notation for [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate?
The canonical SMILES for [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate is C=C1C=C[C@@H](C(C)C)C[C@@H]1OC(=O)Cc1ccccc1.
What is the InChIKey of [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate?
The InChIKey is LRIJTJALEPQHJR-SJORKVTESA-N. The full InChI is InChI=1S/C18H22O2/c1-13(2)16-10-9-14(3)17(12-16)20-18(19)11-15-7-5-4-6-8-15/h4-10,13,16-17H,3,11-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate?
[(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate has a molecular weight of 270.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-2-methylidene-5-propan-2-ylcyclohex-3-en-1-yl] 2-phenylacetate is sourced from PubChem (CID 162820446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).