[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate

C17H22O4 — CID 162869391

IUPAC[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C(=C)[C@@H](OC(=O)C(C)=CC)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O4/c1-7-11(4)17(19)21-14-8-9-15(20-13(6)18)16(10(2)3)12(14)5/h7-9,14-16H,2,5H2,1,3-4,6H3/t14-,15-,16+/m0/s1
InChIKeyRKKBWVQDKFNHOQ-HRCADAONSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds4

About [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate

[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate (PubChem CID 162869391) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
PubChem CID162869391
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C(=C)[C@@H](OC(=O)C(C)=CC)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C17H22O4/c1-7-11(4)17(19)21-14-8-9-15(20-13(6)18)16(10(2)3)12(14)5/h7-9,14-16H,2,5H2,1,3-4,6H3/t14-,15-,16+/m0/s1
InChIKeyRKKBWVQDKFNHOQ-HRCADAONSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
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

Citronellyl tiglate
CID 6386037
Carvyl propionate, (+-)-
CID 7336
(3E,5R,6E,8S,9E,13S,14R)-5-Hydroxy-8-methoxy-5,9,13,14-tetramethyloxacyclotetradeca-3,6,9-trien-2-one
CID 6440973
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
CID 6444600
CID 6444600
Latrunculeic Acid
CID 11426344
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
Cineromycin B
CID 11220127
Umuravumbolide
CID 11161084
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
Carvyl propionate, cis-(+/-)-
CID 688054
3,7-Dimethyloct-6-enyl but-2-enoate
CID 50024

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate (CID 162869391) is [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate is C=C(C)[C@@H]1C(=C)[C@@H](OC(=O)C(C)=CC)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The InChIKey is RKKBWVQDKFNHOQ-HRCADAONSA-N. The full InChI is InChI=1S/C17H22O4/c1-7-11(4)17(19)21-14-8-9-15(20-13(6)18)16(10(2)3)12(14)5/h7-9,14-16H,2,5H2,1,3-4,6H3/t14-,15-,16+/m0/s1.
What are the key properties of [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162869391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).