(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate

C11H14O3 — CID 174386871

IUPAC(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate
SMILESC=C1CC(C)(C)C=C(OC=O)C1C=O
InChIInChI=1S/C11H14O3/c1-8-4-11(2,3)5-10(14-7-13)9(8)6-12/h5-7,9H,1,4H2,2-3H3
InChIKeyNNIGIJAVIPGBTM-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.84
Rot. Bonds3

About (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate

(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate (PubChem CID 174386871) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate.

Molecular Properties

Compound Name(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate
PubChem CID174386871
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate
SMILESC=C1CC(C)(C)C=C(OC=O)C1C=O
InChIInChI=1S/C11H14O3/c1-8-4-11(2,3)5-10(14-7-13)9(8)6-12/h5-7,9H,1,4H2,2-3H3
InChIKeyNNIGIJAVIPGBTM-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-formyl-6,6-dimethyl-4-methylidenecyclohexen-1-yl) formate
CID 174386603
3-cyclopropyl-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174387140
3-(dimethylamino)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174387145
4-methylidenecyclohexane-1-carbaldehyde
CID 15818136
3-(2-aminoethyl)-4,4-dimethyl-6-methylidenecyclohex-2-ene-1-carbaldehyde
CID 174431342
2-cyclobutyl-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320321
3,3-dimethylcyclobutene-1-carbonitrile
CID 91962457
1,1-dimethoxy-2-methylidenecyclopropane
CID 15683576
[4-(3,3,5,5-tetramethylcyclohexyl)phenyl] formate
CID 57051411
4,4-dimethyl-6-methylidene-2-propan-2-ylcyclohex-2-en-1-one
CID 18320279
2-(ethylaminomethyl)-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
CID 18320432
(1-chloro-4,4-dimethyl-2,6-dioxocyclohexyl) formate
CID 12664635

Frequently Asked Questions

What is the IUPAC name of (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate?
The IUPAC name of (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate (CID 174386871) is (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate.
What is the SMILES notation for (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate?
The canonical SMILES for (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate is C=C1CC(C)(C)C=C(OC=O)C1C=O.
What is the InChIKey of (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate?
The InChIKey is NNIGIJAVIPGBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8-4-11(2,3)5-10(14-7-13)9(8)6-12/h5-7,9H,1,4H2,2-3H3.
What are the key properties of (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate?
(6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate has a molecular weight of 194.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-formyl-3,3-dimethyl-5-methylidenecyclohexen-1-yl) formate is sourced from PubChem (CID 174386871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).